GENERAL INFO

Title: 000077162
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48255
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: -704.807897246 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9861 1.8574 -1.9404 4.8067

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.7010 -95.8149 -95.7135 -11.4581 -9.7848 4.6718

JOB |

Energies

Energy Value Units
SCF Done: -704.807938740 Eh
Zero-point correction 0.252368 Eh
Thermal correction to Energy 0.266255 Eh
Thermal correction to Enthalpy 0.267199 Eh
Thermal correction to Gibbs Free Energy 0.210313 Eh
Sum of electronic and zero-point Energies -704.555571 Eh
Sum of electronic and thermal Energies -704.541684 Eh
Sum of electronic and thermal Enthalpies -704.540740 Eh
Sum of electronic and thermal Free Energies -704.597626 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9784 2.0926 1.7015 4.8064

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.2483 -97.0640 -94.6838 9.8972 -11.4228 -4.4938

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