GENERAL INFO

Title: 000162461
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101349
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 15 N 1 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: -671.559234951 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3874 0.1891 0.5483 0.6975

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.9058 -79.8431 -98.7149 8.4864 -0.7066 -2.6960

JOB |

Energies

Energy Value Units
SCF Done: -671.559253320 Eh
Zero-point correction 0.253345 Eh
Thermal correction to Energy 0.268033 Eh
Thermal correction to Enthalpy 0.268977 Eh
Thermal correction to Gibbs Free Energy 0.211338 Eh
Sum of electronic and zero-point Energies -671.305908 Eh
Sum of electronic and thermal Energies -671.291221 Eh
Sum of electronic and thermal Enthalpies -671.290277 Eh
Sum of electronic and thermal Free Energies -671.347915 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3924 -0.1618 -0.5535 0.6975

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.3727 -80.3279 -98.8400 -8.8540 0.6118 -2.1997

Report data Creative Commons License
This HTML file Creative Commons License