GENERAL INFO

Title: 000039409
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26316
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 12 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: -723.471139951 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4491 1.2509 1.7278 3.2478

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.3392 -91.8568 -93.0407 -5.7692 -10.5639 6.4543

JOB |

Energies

Energy Value Units
SCF Done: -723.471115235 Eh
Zero-point correction 0.216080 Eh
Thermal correction to Energy 0.231818 Eh
Thermal correction to Enthalpy 0.232763 Eh
Thermal correction to Gibbs Free Energy 0.170306 Eh
Sum of electronic and zero-point Energies -723.255035 Eh
Sum of electronic and thermal Energies -723.239297 Eh
Sum of electronic and thermal Enthalpies -723.238353 Eh
Sum of electronic and thermal Free Energies -723.300809 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4571 -1.5089 -1.4940 3.2475

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.7364 -89.8648 -95.0846 8.3252 8.1137 5.6755

Report data Creative Commons License
This HTML file Creative Commons License