GENERAL INFO

Title: 000224135
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131198
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: -799.639706380 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 7.4132 0.0001 7.4132

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.5045 -103.6247 -109.6330 0.0001 13.1573 -0.0003

JOB |

Energies

Energy Value Units
SCF Done: -799.639706469 Eh
Zero-point correction 0.230636 Eh
Thermal correction to Energy 0.245897 Eh
Thermal correction to Enthalpy 0.246841 Eh
Thermal correction to Gibbs Free Energy 0.186822 Eh
Sum of electronic and zero-point Energies -799.409070 Eh
Sum of electronic and thermal Energies -799.393810 Eh
Sum of electronic and thermal Enthalpies -799.392865 Eh
Sum of electronic and thermal Free Energies -799.452884 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 7.4132 0.0000 7.4132

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.5212 -103.3476 -109.6164 -0.0001 13.1695 0.0003

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