GENERAL INFO

Title: 000049612
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33229
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 19 N 3 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: -707.214259831 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6518 -1.0087 -0.1489 3.7915

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.7244 -87.4653 -96.4649 -8.5678 -8.5362 -0.8938

JOB |

Energies

Energy Value Units
SCF Done: -707.214221045 Eh
Zero-point correction 0.295357 Eh
Thermal correction to Energy 0.313173 Eh
Thermal correction to Enthalpy 0.314117 Eh
Thermal correction to Gibbs Free Energy 0.248037 Eh
Sum of electronic and zero-point Energies -706.918865 Eh
Sum of electronic and thermal Energies -706.901048 Eh
Sum of electronic and thermal Enthalpies -706.900104 Eh
Sum of electronic and thermal Free Energies -706.966184 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7012 -0.8113 -0.1244 3.7911

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.8029 -88.3967 -96.3842 -8.0737 -8.2149 -1.5904

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