GENERAL INFO

Title: 000075871
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47741
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 12 N 2 O 1
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: -648.352202156 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2662 -4.1315 -0.2482 4.7188

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.4874 -79.6307 -87.5066 1.0177 1.0014 -1.2896

JOB |

Energies

Energy Value Units
SCF Done: -648.352189518 Eh
Zero-point correction 0.213785 Eh
Thermal correction to Energy 0.227344 Eh
Thermal correction to Enthalpy 0.228288 Eh
Thermal correction to Gibbs Free Energy 0.172949 Eh
Sum of electronic and zero-point Energies -648.138405 Eh
Sum of electronic and thermal Energies -648.124846 Eh
Sum of electronic and thermal Enthalpies -648.123901 Eh
Sum of electronic and thermal Free Energies -648.179240 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3331 4.0915 -0.2902 4.7188

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.6176 -80.2451 -87.4747 0.3927 -1.3316 1.1117

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