GENERAL INFO

Title: 000025652
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17458
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 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: -595.495264698 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8521 2.2880 -2.0132 4.1740

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.4949 -85.9936 -80.9674 12.5237 -5.1834 2.4053

JOB |

Energies

Energy Value Units
SCF Done: -595.495237367 Eh
Zero-point correction 0.244886 Eh
Thermal correction to Energy 0.257457 Eh
Thermal correction to Enthalpy 0.258401 Eh
Thermal correction to Gibbs Free Energy 0.205328 Eh
Sum of electronic and zero-point Energies -595.250352 Eh
Sum of electronic and thermal Energies -595.237780 Eh
Sum of electronic and thermal Enthalpies -595.236836 Eh
Sum of electronic and thermal Free Energies -595.289909 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3598 1.7919 1.7089 4.1737

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.5254 -82.2904 -79.1923 -10.3547 -3.3940 0.2304

Report data Creative Commons License
This HTML file Creative Commons License