GENERAL INFO

Title: 000222687
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132455
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: -799.609310586 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0063 -0.1475 -0.0010 0.1476

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.2229 -90.0100 -111.3725 -0.5983 -0.1574 0.3865

JOB |

Energies

Energy Value Units
SCF Done: -799.609307606 Eh
Zero-point correction 0.229666 Eh
Thermal correction to Energy 0.244649 Eh
Thermal correction to Enthalpy 0.245593 Eh
Thermal correction to Gibbs Free Energy 0.186167 Eh
Sum of electronic and zero-point Energies -799.379642 Eh
Sum of electronic and thermal Energies -799.364659 Eh
Sum of electronic and thermal Enthalpies -799.363715 Eh
Sum of electronic and thermal Free Energies -799.423141 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0090 -0.1474 -0.0019 0.1476

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.2024 -90.0380 -111.3804 0.5227 -0.0055 0.0333

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