GENERAL INFO

Title: 000035446
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24427
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 15 N 1 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: -670.598983862 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6011 3.3023 1.2718 3.5894

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.1879 -90.3683 -88.1991 -10.3546 -4.0287 0.4047

JOB |

Energies

Energy Value Units
SCF Done: -670.598945653 Eh
Zero-point correction 0.245427 Eh
Thermal correction to Energy 0.260687 Eh
Thermal correction to Enthalpy 0.261631 Eh
Thermal correction to Gibbs Free Energy 0.201055 Eh
Sum of electronic and zero-point Energies -670.353518 Eh
Sum of electronic and thermal Energies -670.338258 Eh
Sum of electronic and thermal Enthalpies -670.337314 Eh
Sum of electronic and thermal Free Energies -670.397891 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7032 -3.0871 1.6903 3.5891

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.9346 -89.4327 -89.5514 7.8725 -5.8031 1.0326

Report data Creative Commons License
This HTML file Creative Commons License