GENERAL INFO

Title: polyoxin_CONF118_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/467086
Program: Gaussian 16 EM64L-G16RevC.01
Author: Alcamí, Manuel
Formula: C17H24N5O13
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP TD-FC - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: -1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1914.79562520 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3019 -2.3172 0.4722 5.8054

Quadrupole moment

XX YY ZZ XY XZ YZ
-303.2094 -256.5197 -223.5211 -2.1145 -3.3871 -3.6305

JOB |

Energies

Energy Value Units
SCF Done: -1914.79562520 Eh
Zero-point correction 0.461168 Eh
Thermal correction to Energy 0.493439 Eh
Thermal correction to Enthalpy 0.494384 Eh
Thermal correction to Gibbs Free Energy 0.398134 Eh
Sum of electronic and zero-point Energies -1914.334457 Eh
Sum of electronic and thermal Energies -1914.302186 Eh
Sum of electronic and thermal Enthalpies -1914.301242 Eh
Sum of electronic and thermal Free Energies -1914.397491 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3019 -2.3172 0.4722 5.8054

Quadrupole moment

XX YY ZZ XY XZ YZ
-303.2094 -256.5197 -223.5211 -2.1145 -3.3871 -3.6305

JOB |

Energies

Energy Value Units
SCF Done: -1914.79562520 Eh

Energy Value Units
HF -1914.7956252 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3019 -2.3172 0.4722 5.8054

Quadrupole moment

XX YY ZZ XY XZ YZ
-303.2094 -256.5197 -223.5211 -2.1145 -3.3871 -3.6305

JOB |

Energies

Energy Value Units
SCF Done: -1914.79562520 Eh

Energy Value Units
HF -1914.7956252 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3019 -2.3172 0.4722 5.8054

Quadrupole moment

XX YY ZZ XY XZ YZ
-303.2094 -256.5197 -223.5211 -2.1145 -3.3871 -3.6305

Final Excitation Energies

no. Type Energy (eV) Wavelength (nm) Osc. s^2 Orbitals

JOB |

Energies

Energy Value Units
SCF Done: -1914.91908427 Eh

Energy Value Units
HF -1914.9190843 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1780 -2.1993 0.5569 5.6532

Quadrupole moment

XX YY ZZ XY XZ YZ
-302.1385 -255.4365 -222.2357 -2.0700 -3.4572 -3.4226

Report data Creative Commons License
This HTML file Creative Commons License