GENERAL INFO

Title: 000055764
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36929
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 14 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: -797.905348176 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7100 -1.3644 -1.1249 2.4598

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.8502 -107.6969 -109.3900 -1.7716 -0.6783 5.7020

JOB |

Energies

Energy Value Units
SCF Done: -797.905345471 Eh
Zero-point correction 0.261014 Eh
Thermal correction to Energy 0.276813 Eh
Thermal correction to Enthalpy 0.277757 Eh
Thermal correction to Gibbs Free Energy 0.216839 Eh
Sum of electronic and zero-point Energies -797.644331 Eh
Sum of electronic and thermal Energies -797.628532 Eh
Sum of electronic and thermal Enthalpies -797.627588 Eh
Sum of electronic and thermal Free Energies -797.688506 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7584 1.2844 1.1440 2.4598

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.8183 -108.2538 -109.4229 1.0781 0.7947 5.4609

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