GENERAL INFO

Title: 000267487
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165129
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: -799.545158891 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4323 5.0939 -0.1518 5.1145

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.3743 -100.3981 -111.6063 -13.7505 0.2557 -0.1002

JOB |

Energies

Energy Value Units
SCF Done: -799.545156933 Eh
Zero-point correction 0.227478 Eh
Thermal correction to Energy 0.243196 Eh
Thermal correction to Enthalpy 0.244140 Eh
Thermal correction to Gibbs Free Energy 0.181792 Eh
Sum of electronic and zero-point Energies -799.317679 Eh
Sum of electronic and thermal Energies -799.301961 Eh
Sum of electronic and thermal Enthalpies -799.301017 Eh
Sum of electronic and thermal Free Energies -799.363365 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4419 -5.0953 0.0116 5.1145

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.3710 -100.5434 -111.6030 13.4018 -0.0285 0.0687

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