GENERAL INFO

Title: 000121609
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92398
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 15 N 1 O 3
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: -745.790076900 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6158 -2.5832 0.4227 3.7005

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.1800 -86.9129 -96.4865 -2.4772 -0.5814 -0.1014

JOB |

Energies

Energy Value Units
SCF Done: -745.790082077 Eh
Zero-point correction 0.249963 Eh
Thermal correction to Energy 0.266263 Eh
Thermal correction to Enthalpy 0.267207 Eh
Thermal correction to Gibbs Free Energy 0.204139 Eh
Sum of electronic and zero-point Energies -745.540119 Eh
Sum of electronic and thermal Energies -745.523819 Eh
Sum of electronic and thermal Enthalpies -745.522875 Eh
Sum of electronic and thermal Free Energies -745.585943 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6361 -2.5944 0.1174 3.7005

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.5652 -87.4860 -96.4754 -2.4328 -0.4172 0.6720

Report data Creative Commons License
This HTML file Creative Commons License