GENERAL INFO

Title: validamycin_CONF24_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/275915
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: -1816.46128209 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1287 3.5559 -1.1794 3.9127

Quadrupole moment

XX YY ZZ XY XZ YZ
-252.5718 -222.6599 -197.8879 6.7202 1.7704 -5.8478

JOB |

Energies

Energy Value Units
SCF Done: -1816.46128209 Eh
Zero-point correction 0.583449 Eh
Thermal correction to Energy 0.617553 Eh
Thermal correction to Enthalpy 0.618497 Eh
Thermal correction to Gibbs Free Energy 0.517276 Eh
Sum of electronic and zero-point Energies -1815.877833 Eh
Sum of electronic and thermal Energies -1815.843729 Eh
Sum of electronic and thermal Enthalpies -1815.842785 Eh
Sum of electronic and thermal Free Energies -1815.944006 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1287 3.5559 -1.1794 3.9127

Quadrupole moment

XX YY ZZ XY XZ YZ
-252.5718 -222.6599 -197.8879 6.7202 1.7704 -5.8478

JOB |

Energies

Energy Value Units
SCF Done: -1816.46128209 Eh

Energy Value Units
HF -1816.4612821 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1287 3.5559 -1.1794 3.9127

Quadrupole moment

XX YY ZZ XY XZ YZ
-252.5718 -222.6599 -197.8879 6.7202 1.7704 -5.8478

JOB |

Energies

Energy Value Units
SCF Done: -1816.46128209 Eh

Energy Value Units
HF -1816.4612821 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1287 3.5559 -1.1794 3.9127

Quadrupole moment

XX YY ZZ XY XZ YZ
-252.5718 -222.6599 -197.8879 6.7202 1.7704 -5.8478

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1816.57104555 Eh

Energy Value Units
HF -1816.5710455 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0837 3.4340 -1.1492 3.7798

Quadrupole moment

XX YY ZZ XY XZ YZ
-249.4083 -220.8630 -197.4521 6.3358 1.7421 -5.5261

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