GENERAL INFO

Title: 000131608
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75118
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: -797.880301656 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5231 -1.2102 1.7801 3.3165

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.2393 -103.3915 -116.6172 -15.6063 2.6557 8.2764

JOB |

Energies

Energy Value Units
SCF Done: -797.880363181 Eh
Zero-point correction 0.258039 Eh
Thermal correction to Energy 0.274872 Eh
Thermal correction to Enthalpy 0.275817 Eh
Thermal correction to Gibbs Free Energy 0.210135 Eh
Sum of electronic and zero-point Energies -797.622324 Eh
Sum of electronic and thermal Energies -797.605491 Eh
Sum of electronic and thermal Enthalpies -797.604547 Eh
Sum of electronic and thermal Free Energies -797.670228 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5105 1.5841 -1.4784 3.3162

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.6225 -109.5877 -111.4839 16.2561 2.4234 9.9029

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