GENERAL INFO

Title: 000032237
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19675
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 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: -723.462120353 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.4687 1.4275 1.2034 8.6721

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.0865 -91.8309 -92.3984 -11.7781 -7.7329 -2.1905

JOB |

Energies

Energy Value Units
SCF Done: -723.462105916 Eh
Zero-point correction 0.217202 Eh
Thermal correction to Energy 0.231615 Eh
Thermal correction to Enthalpy 0.232559 Eh
Thermal correction to Gibbs Free Energy 0.172574 Eh
Sum of electronic and zero-point Energies -723.244904 Eh
Sum of electronic and thermal Energies -723.230491 Eh
Sum of electronic and thermal Enthalpies -723.229547 Eh
Sum of electronic and thermal Free Energies -723.289532 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.4399 -1.1394 1.6347 8.6719

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.9543 -90.9184 -93.7873 -9.2481 11.0889 1.9086

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