GENERAL INFO

Title: 000021163
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14510
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 12 N 2 O 2
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: -647.383712894 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6836 -1.2022 0.2168 2.0801

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.5080 -56.2489 -85.7556 -0.5743 3.5166 1.7934

JOB |

Energies

Energy Value Units
SCF Done: -647.383675995 Eh
Zero-point correction 0.206603 Eh
Thermal correction to Energy 0.220137 Eh
Thermal correction to Enthalpy 0.221081 Eh
Thermal correction to Gibbs Free Energy 0.166579 Eh
Sum of electronic and zero-point Energies -647.177073 Eh
Sum of electronic and thermal Energies -647.163539 Eh
Sum of electronic and thermal Enthalpies -647.162595 Eh
Sum of electronic and thermal Free Energies -647.217097 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7094 -1.1708 0.1845 2.0801

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.7206 -56.6344 -85.5815 -1.3186 3.3482 2.8749

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