GENERAL INFO

Title: 000078559
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53011
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 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: -762.510474328 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3850 -1.2076 0.0003 3.5939

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.0319 -100.8147 -109.7919 -7.9399 -0.0004 -0.0020

JOB |

Energies

Energy Value Units
SCF Done: -762.510473326 Eh
Zero-point correction 0.231749 Eh
Thermal correction to Energy 0.245874 Eh
Thermal correction to Enthalpy 0.246818 Eh
Thermal correction to Gibbs Free Energy 0.189337 Eh
Sum of electronic and zero-point Energies -762.278724 Eh
Sum of electronic and thermal Energies -762.264600 Eh
Sum of electronic and thermal Enthalpies -762.263655 Eh
Sum of electronic and thermal Free Energies -762.321137 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3888 -1.1968 -0.0003 3.5939

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.0083 -100.6869 -109.7919 7.8645 -0.0005 0.0021

Report data Creative Commons License
This HTML file Creative Commons License