GENERAL INFO

Title: 000006129
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3856
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 11 N 1 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: -668.240683352 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9744 2.7010 -0.4131 2.9009

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.9418 -79.6508 -92.1796 -11.4623 1.4554 -2.0907

JOB |

Energies

Energy Value Units
SCF Done: -668.240637732 Eh
Zero-point correction 0.202727 Eh
Thermal correction to Energy 0.215764 Eh
Thermal correction to Enthalpy 0.216708 Eh
Thermal correction to Gibbs Free Energy 0.161454 Eh
Sum of electronic and zero-point Energies -668.037911 Eh
Sum of electronic and thermal Energies -668.024874 Eh
Sum of electronic and thermal Enthalpies -668.023930 Eh
Sum of electronic and thermal Free Energies -668.079184 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7620 -2.7985 0.0508 2.9008

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.0585 -77.5363 -92.5298 -11.8252 0.2387 0.0649

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