GENERAL INFO

Title: 000018504
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13481
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: -723.528113721 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9505 -1.4913 -0.0015 2.4553

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.7571 -87.4245 -87.9755 -2.3761 0.0146 -0.0154

JOB |

Energies

Energy Value Units
SCF Done: -723.528113595 Eh
Zero-point correction 0.216394 Eh
Thermal correction to Energy 0.230838 Eh
Thermal correction to Enthalpy 0.231782 Eh
Thermal correction to Gibbs Free Energy 0.173058 Eh
Sum of electronic and zero-point Energies -723.311720 Eh
Sum of electronic and thermal Energies -723.297276 Eh
Sum of electronic and thermal Enthalpies -723.296331 Eh
Sum of electronic and thermal Free Energies -723.355056 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9474 -1.4954 0.0051 2.4553

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.6145 -87.2506 -87.9756 2.5152 0.0024 0.0125

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