GENERAL INFO

Title: 000151075
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99501
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 14 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: -838.899749460 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6638 3.3647 1.2978 5.8955

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.4825 -116.3398 -110.8890 -7.5372 9.8318 3.8613

JOB |

Energies

Energy Value Units
SCF Done: -838.899679925 Eh
Zero-point correction 0.259304 Eh
Thermal correction to Energy 0.275871 Eh
Thermal correction to Enthalpy 0.276815 Eh
Thermal correction to Gibbs Free Energy 0.213962 Eh
Sum of electronic and zero-point Energies -838.640376 Eh
Sum of electronic and thermal Energies -838.623809 Eh
Sum of electronic and thermal Enthalpies -838.622865 Eh
Sum of electronic and thermal Free Energies -838.685718 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5693 -3.1271 2.0251 5.8956

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.1606 -118.2919 -109.0812 -9.1785 -8.8714 -2.5016

Report data Creative Commons License
This HTML file Creative Commons License