GENERAL INFO

Title: validamycin_CONF9_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/402452
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C20H35NO13
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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1816.46814915 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3394 -0.5706 -2.7745 3.1333

Quadrupole moment

XX YY ZZ XY XZ YZ
-221.1202 -205.0611 -215.8316 1.2345 6.8285 -11.6241

JOB |

Energies

Energy Value Units
SCF Done: -1816.46814915 Eh
Zero-point correction 0.585227 Eh
Thermal correction to Energy 0.618587 Eh
Thermal correction to Enthalpy 0.619531 Eh
Thermal correction to Gibbs Free Energy 0.523466 Eh
Sum of electronic and zero-point Energies -1815.882922 Eh
Sum of electronic and thermal Energies -1815.849563 Eh
Sum of electronic and thermal Enthalpies -1815.848618 Eh
Sum of electronic and thermal Free Energies -1815.944683 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3394 -0.5706 -2.7745 3.1333

Quadrupole moment

XX YY ZZ XY XZ YZ
-221.1202 -205.0611 -215.8316 1.2345 6.8285 -11.6241

JOB |

Energies

Energy Value Units
SCF Done: -1816.46814915 Eh

Energy Value Units
HF -1816.4681491 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3394 -0.5706 -2.7745 3.1333

Quadrupole moment

XX YY ZZ XY XZ YZ
-221.1202 -205.0611 -215.8316 1.2345 6.8285 -11.6241

JOB |

Energies

Energy Value Units
SCF Done: -1816.46814915 Eh

Energy Value Units
HF -1816.4681491 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3394 -0.5706 -2.7745 3.1333

Quadrupole moment

XX YY ZZ XY XZ YZ
-221.1202 -205.0611 -215.8316 1.2345 6.8285 -11.6241

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1816.57646873 Eh

Energy Value Units
HF -1816.5764687 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2960 -0.5261 -2.6568 3.0025

Quadrupole moment

XX YY ZZ XY XZ YZ
-219.4921 -204.1894 -214.5538 1.3159 6.6311 -11.0534

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