GENERAL INFO

Title: 000071008
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46617
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 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: -633.472563913 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9182 4.5789 1.2393 5.1168

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.7938 -100.0510 -83.2474 -7.5655 7.7827 3.7835

JOB |

Energies

Energy Value Units
SCF Done: -633.472566414 Eh
Zero-point correction 0.247282 Eh
Thermal correction to Energy 0.261536 Eh
Thermal correction to Enthalpy 0.262480 Eh
Thermal correction to Gibbs Free Energy 0.204967 Eh
Sum of electronic and zero-point Energies -633.225284 Eh
Sum of electronic and thermal Energies -633.211031 Eh
Sum of electronic and thermal Enthalpies -633.210087 Eh
Sum of electronic and thermal Free Energies -633.267600 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8455 -4.2614 -2.1477 5.1165

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.1424 -89.2885 -95.1275 -0.3724 -10.4197 -9.0533

Report data Creative Commons License
This HTML file Creative Commons License