GENERAL INFO

Title: 000157083
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95216
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 16 N 2 O 1
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: -764.928229222 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5194 -4.4738 -0.4505 4.5264

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.0490 -94.7584 -111.9503 -0.2202 0.2847 -1.1776

JOB |

Energies

Energy Value Units
SCF Done: -764.928228664 Eh
Zero-point correction 0.275826 Eh
Thermal correction to Energy 0.292454 Eh
Thermal correction to Enthalpy 0.293399 Eh
Thermal correction to Gibbs Free Energy 0.229216 Eh
Sum of electronic and zero-point Energies -764.652403 Eh
Sum of electronic and thermal Energies -764.635774 Eh
Sum of electronic and thermal Enthalpies -764.634830 Eh
Sum of electronic and thermal Free Energies -764.699013 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5346 4.4657 0.5095 4.5263

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.1080 -94.9065 -112.0687 0.4776 -0.2428 -1.3693

Report data Creative Commons License
This HTML file Creative Commons License