GENERAL INFO

Title: 000015124
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8952
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 16 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: -650.724287840 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4560 0.1420 -0.2604 0.5440

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.2916 -70.3899 -93.8386 -2.5354 0.9074 2.1198

JOB |

Energies

Energy Value Units
SCF Done: -650.724289848 Eh
Zero-point correction 0.257976 Eh
Thermal correction to Energy 0.272687 Eh
Thermal correction to Enthalpy 0.273631 Eh
Thermal correction to Gibbs Free Energy 0.215827 Eh
Sum of electronic and zero-point Energies -650.466314 Eh
Sum of electronic and thermal Energies -650.451603 Eh
Sum of electronic and thermal Enthalpies -650.450659 Eh
Sum of electronic and thermal Free Energies -650.508463 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4572 -0.1403 0.2591 0.5439

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.2274 -70.9468 -93.5034 3.4105 -0.5908 3.4557

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