GENERAL INFO

Title: 000013085
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10284
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: -799.620287544 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0042 0.0000 0.0193 0.0197

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.7819 -104.0707 -110.9220 10.0481 0.2998 -0.0652

JOB |

Energies

Energy Value Units
SCF Done: -799.620291169 Eh
Zero-point correction 0.230551 Eh
Thermal correction to Energy 0.244903 Eh
Thermal correction to Enthalpy 0.245848 Eh
Thermal correction to Gibbs Free Energy 0.187141 Eh
Sum of electronic and zero-point Energies -799.389740 Eh
Sum of electronic and thermal Energies -799.375388 Eh
Sum of electronic and thermal Enthalpies -799.374444 Eh
Sum of electronic and thermal Free Energies -799.433150 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0042 -0.0002 -0.0193 0.0198

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.5708 -104.2827 -110.9228 -9.6825 -0.1072 -0.1522

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