GENERAL INFO

Title: 000042796
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29674
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 15 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: -704.767158783 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7120 -1.5535 1.2563 2.6311

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.5454 -95.6964 -94.1700 2.2378 3.2590 0.6981

JOB |

Energies

Energy Value Units
SCF Done: -704.767163063 Eh
Zero-point correction 0.250985 Eh
Thermal correction to Energy 0.266090 Eh
Thermal correction to Enthalpy 0.267034 Eh
Thermal correction to Gibbs Free Energy 0.206520 Eh
Sum of electronic and zero-point Energies -704.516178 Eh
Sum of electronic and thermal Energies -704.501073 Eh
Sum of electronic and thermal Enthalpies -704.500129 Eh
Sum of electronic and thermal Free Energies -704.560643 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6839 1.8286 -0.8616 2.6310

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.4907 -96.2326 -93.6092 -1.7861 -4.2746 0.2413

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