GENERAL INFO

Title: 000091726
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58894
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 12 N 2 O 3
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: -798.524139576 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8110 -4.0821 1.6371 4.4723

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.0309 -106.7167 -100.7534 2.5679 -5.9163 -2.6169

JOB |

Energies

Energy Value Units
SCF Done: -798.524120703 Eh
Zero-point correction 0.219886 Eh
Thermal correction to Energy 0.235653 Eh
Thermal correction to Enthalpy 0.236597 Eh
Thermal correction to Gibbs Free Energy 0.172663 Eh
Sum of electronic and zero-point Energies -798.304235 Eh
Sum of electronic and thermal Energies -798.288468 Eh
Sum of electronic and thermal Enthalpies -798.287524 Eh
Sum of electronic and thermal Free Energies -798.351458 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9325 -4.2769 0.9172 4.4724

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.1494 -105.4641 -101.8688 1.6039 -4.9861 -3.3651

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