GENERAL INFO

Title: 000128036
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66301
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 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: -799.613978350 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2140 4.1268 3.0405 5.2677

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.4395 -103.9827 -102.6825 -15.2696 -7.3184 7.4361

JOB |

Energies

Energy Value Units
SCF Done: -799.614012352 Eh
Zero-point correction 0.229399 Eh
Thermal correction to Energy 0.244946 Eh
Thermal correction to Enthalpy 0.245890 Eh
Thermal correction to Gibbs Free Energy 0.184478 Eh
Sum of electronic and zero-point Energies -799.384613 Eh
Sum of electronic and thermal Energies -799.369067 Eh
Sum of electronic and thermal Enthalpies -799.368123 Eh
Sum of electronic and thermal Free Energies -799.429535 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2642 4.9601 1.2445 5.2677

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.3493 -95.7584 -110.9011 14.8035 6.9575 0.4533

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