GENERAL INFO

Title: 000254580
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157198
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H13N3
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: -704.577432426 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2943 6.9725 -0.0002 6.9787

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.4904 -112.6812 -94.7314 -1.3205 -0.0062 0.0132

JOB |

Energies

Energy Value Units
SCF Done: -704.577451921 Eh
Zero-point correction 0.236575 Eh
Thermal correction to Energy 0.250042 Eh
Thermal correction to Enthalpy 0.250986 Eh
Thermal correction to Gibbs Free Energy 0.196278 Eh
Sum of electronic and zero-point Energies -704.340877 Eh
Sum of electronic and thermal Energies -704.327410 Eh
Sum of electronic and thermal Enthalpies -704.326466 Eh
Sum of electronic and thermal Free Energies -704.381174 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4076 -6.9669 0.0052 6.9788

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.4930 -113.9352 -94.7314 0.4067 0.0057 0.0274

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