GENERAL INFO

Title: 000074643
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42005
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 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: -837.613039070 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8861 -2.8943 0.0002 3.4546

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.7147 -104.4197 -115.3634 5.9749 0.0031 -0.0002

JOB |

Energies

Energy Value Units
SCF Done: -837.613045132 Eh
Zero-point correction 0.234323 Eh
Thermal correction to Energy 0.249985 Eh
Thermal correction to Enthalpy 0.250929 Eh
Thermal correction to Gibbs Free Energy 0.189614 Eh
Sum of electronic and zero-point Energies -837.378723 Eh
Sum of electronic and thermal Energies -837.363060 Eh
Sum of electronic and thermal Enthalpies -837.362116 Eh
Sum of electronic and thermal Free Energies -837.423431 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8388 2.9246 0.0002 3.4547

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.8611 -104.5811 -115.3633 5.6308 -0.0030 0.0000

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