GENERAL INFO

Title: 000246469
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149753
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H12N2O2
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: -799.587554074 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8448 1.2247 0.0633 4.0357

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.9595 -96.2437 -108.5014 -10.5748 1.2074 -0.6769

JOB |

Energies

Energy Value Units
SCF Done: -799.587545455 Eh
Zero-point correction 0.227127 Eh
Thermal correction to Energy 0.242239 Eh
Thermal correction to Enthalpy 0.243183 Eh
Thermal correction to Gibbs Free Energy 0.182699 Eh
Sum of electronic and zero-point Energies -799.360419 Eh
Sum of electronic and thermal Energies -799.345306 Eh
Sum of electronic and thermal Enthalpies -799.344362 Eh
Sum of electronic and thermal Free Energies -799.404847 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8597 1.1757 0.0810 4.0357

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.9241 -96.0111 -108.5524 -10.8025 0.4039 -0.0277

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