GENERAL INFO

Title: 000109886
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84908
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 16 N 4
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: -761.037585779 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4955 0.0001 0.0001 3.4955

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.8704 -102.8899 -107.3501 0.0004 0.0004 2.4912

JOB |

Energies

Energy Value Units
SCF Done: -761.037587645 Eh
Zero-point correction 0.274384 Eh
Thermal correction to Energy 0.291413 Eh
Thermal correction to Enthalpy 0.292357 Eh
Thermal correction to Gibbs Free Energy 0.227945 Eh
Sum of electronic and zero-point Energies -760.763204 Eh
Sum of electronic and thermal Energies -760.746175 Eh
Sum of electronic and thermal Enthalpies -760.745231 Eh
Sum of electronic and thermal Free Energies -760.809643 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4955 0.0000 0.0000 3.4955

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.7650 -102.8569 -107.3831 0.0002 -0.0002 2.4611

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