GENERAL INFO

Title: 000043001
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29555
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 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: -762.754124131 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8048 -3.4181 0.1986 5.8999

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.5406 -100.8407 -101.4714 13.0855 -0.5775 0.5957

JOB |

Energies

Energy Value Units
SCF Done: -762.754000887 Eh
Zero-point correction 0.248129 Eh
Thermal correction to Energy 0.261771 Eh
Thermal correction to Enthalpy 0.262715 Eh
Thermal correction to Gibbs Free Energy 0.207996 Eh
Sum of electronic and zero-point Energies -762.505872 Eh
Sum of electronic and thermal Energies -762.492230 Eh
Sum of electronic and thermal Enthalpies -762.491286 Eh
Sum of electronic and thermal Free Energies -762.546005 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2578 -2.6749 0.0261 5.8992

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.7861 -96.5283 -101.3894 13.6851 0.2298 0.7711

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