GENERAL INFO

Title: 000034863
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26886
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 14 N 2 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: -649.538321371 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8339 4.9779 1.7768 5.3509

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.9602 -85.4350 -90.6796 -1.1185 -0.1488 1.3086

JOB |

Energies

Energy Value Units
SCF Done: -649.538308063 Eh
Zero-point correction 0.236178 Eh
Thermal correction to Energy 0.249915 Eh
Thermal correction to Enthalpy 0.250859 Eh
Thermal correction to Gibbs Free Energy 0.195442 Eh
Sum of electronic and zero-point Energies -649.302130 Eh
Sum of electronic and thermal Energies -649.288393 Eh
Sum of electronic and thermal Enthalpies -649.287449 Eh
Sum of electronic and thermal Free Energies -649.342866 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1498 -5.2256 -0.0753 5.3511

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.2389 -85.0211 -90.8505 0.3327 -0.9795 1.3353

Report data Creative Commons License
This HTML file Creative Commons License