GENERAL INFO

Title: 000075181
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49275
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 12 N 2 O 1
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: -724.452759965 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4255 -3.6173 2.6953 5.6642

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.3683 -105.8808 -98.4712 -12.9414 5.9469 5.3279

JOB |

Energies

Energy Value Units
SCF Done: -724.452788606 Eh
Zero-point correction 0.227114 Eh
Thermal correction to Energy 0.240614 Eh
Thermal correction to Enthalpy 0.241558 Eh
Thermal correction to Gibbs Free Energy 0.185245 Eh
Sum of electronic and zero-point Energies -724.225674 Eh
Sum of electronic and thermal Energies -724.212174 Eh
Sum of electronic and thermal Enthalpies -724.211230 Eh
Sum of electronic and thermal Free Energies -724.267544 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1656 -4.6885 -0.2835 5.6642

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.8050 -110.2030 -95.8176 12.7699 -1.1614 1.8788

Report data Creative Commons License
This HTML file Creative Commons License