GENERAL INFO

Title: 000203003
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120966
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 16 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -595.837312636 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.1424 2.3309 -0.3079 9.4399

Quadrupole moment

XX YY ZZ XY XZ YZ
-8.3893 -76.9621 -74.9914 7.1950 -3.6157 -4.2763

JOB |

Energies

Energy Value Units
SCF Done: -595.837279130 Eh
Zero-point correction 0.255853 Eh
Thermal correction to Energy 0.269129 Eh
Thermal correction to Enthalpy 0.270073 Eh
Thermal correction to Gibbs Free Energy 0.214231 Eh
Sum of electronic and zero-point Energies -595.581426 Eh
Sum of electronic and thermal Energies -595.568150 Eh
Sum of electronic and thermal Enthalpies -595.567206 Eh
Sum of electronic and thermal Free Energies -595.623048 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.1846 -2.3915 1.2171 8.6133

Quadrupole moment

XX YY ZZ XY XZ YZ
-10.4418 -73.1307 -79.8791 4.6582 3.2793 3.0324

Report data Creative Commons License
This HTML file Creative Commons License