GENERAL INFO

Title: 000130167
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66843
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 22 N 2 O 6
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
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: -1334.55738217 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4508 -1.0727 -0.6008 1.3095

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.2567 -140.7537 -162.3785 2.7257 -1.4395 -4.9076

JOB |

Energies

Energy Value Units
SCF Done: -1334.55734917 Eh
Zero-point correction 0.390660 Eh
Thermal correction to Energy 0.418332 Eh
Thermal correction to Enthalpy 0.419276 Eh
Thermal correction to Gibbs Free Energy 0.329235 Eh
Sum of electronic and zero-point Energies -1334.166689 Eh
Sum of electronic and thermal Energies -1334.139017 Eh
Sum of electronic and thermal Enthalpies -1334.138073 Eh
Sum of electronic and thermal Free Energies -1334.228115 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4280 1.0193 0.6999 1.3085

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.4215 -140.2689 -162.8662 -1.4494 -0.6041 -3.6455

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