GENERAL INFO

Title: 000180954
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106426
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 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: -800.694230794 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4358 1.1275 4.6239 4.7793

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.5942 -100.0910 -109.4264 -5.7772 -7.7347 -11.0501

JOB |

Energies

Energy Value Units
SCF Done: -800.694267301 Eh
Zero-point correction 0.251266 Eh
Thermal correction to Energy 0.267157 Eh
Thermal correction to Enthalpy 0.268101 Eh
Thermal correction to Gibbs Free Energy 0.206226 Eh
Sum of electronic and zero-point Energies -800.443001 Eh
Sum of electronic and thermal Energies -800.427110 Eh
Sum of electronic and thermal Enthalpies -800.426166 Eh
Sum of electronic and thermal Free Energies -800.488041 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5912 -2.0195 -4.2917 4.7798

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.0104 -106.6825 -105.4201 3.5004 3.1069 -13.2584

Report data Creative Commons License
This HTML file Creative Commons License