GENERAL INFO

Title: 000036332
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23848
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 13 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: -518.175241848 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0875 -4.1452 -0.6825 4.3395

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.2679 -67.4992 -75.2593 -8.9621 -1.4917 1.2601

JOB |

Energies

Energy Value Units
SCF Done: -518.175236474 Eh
Zero-point correction 0.207623 Eh
Thermal correction to Energy 0.218998 Eh
Thermal correction to Enthalpy 0.219942 Eh
Thermal correction to Gibbs Free Energy 0.169859 Eh
Sum of electronic and zero-point Energies -517.967613 Eh
Sum of electronic and thermal Energies -517.956239 Eh
Sum of electronic and thermal Enthalpies -517.955295 Eh
Sum of electronic and thermal Free Energies -518.005378 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7607 4.2213 -0.6592 4.3396

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.7698 -69.7382 -75.2016 -8.7738 1.6102 -1.2419

Report data Creative Commons License
This HTML file Creative Commons License