GENERAL INFO

Title: 000029713
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22266
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 16 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: -763.954673754 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1776 -2.5482 -0.8653 2.6970

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.6416 -88.6105 -102.2434 10.1919 1.2768 -2.2181

JOB |

Energies

Energy Value Units
SCF Done: -763.954652468 Eh
Zero-point correction 0.267926 Eh
Thermal correction to Energy 0.285040 Eh
Thermal correction to Enthalpy 0.285985 Eh
Thermal correction to Gibbs Free Energy 0.221003 Eh
Sum of electronic and zero-point Energies -763.686727 Eh
Sum of electronic and thermal Energies -763.669612 Eh
Sum of electronic and thermal Enthalpies -763.668668 Eh
Sum of electronic and thermal Free Energies -763.733649 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4753 -2.4564 1.0074 2.6971

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.3468 -89.8244 -102.5154 -9.6925 1.3415 1.6273

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