GENERAL INFO

Title: 000019918
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15215
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 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: -724.658876061 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8934 -5.4836 -1.4215 6.3610

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.1548 -88.3594 -95.0493 1.1029 4.2054 -2.4728

JOB |

Energies

Energy Value Units
SCF Done: -724.658867716 Eh
Zero-point correction 0.238996 Eh
Thermal correction to Energy 0.254391 Eh
Thermal correction to Enthalpy 0.255336 Eh
Thermal correction to Gibbs Free Energy 0.196251 Eh
Sum of electronic and zero-point Energies -724.419872 Eh
Sum of electronic and thermal Energies -724.404476 Eh
Sum of electronic and thermal Enthalpies -724.403532 Eh
Sum of electronic and thermal Free Energies -724.462617 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8883 5.5761 1.0146 6.3612

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.0155 -89.3357 -95.1957 -0.8403 -3.9370 -3.2108

Report data Creative Commons License
This HTML file Creative Commons License