GENERAL INFO

Title: 000285167
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178239
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H12N4
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: -758.639680282 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5324 2.3747 0.7970 2.9365

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.5532 -104.7085 -99.5216 -0.8657 1.9231 1.2655

JOB |

Energies

Energy Value Units
SCF Done: -758.639742405 Eh
Zero-point correction 0.232021 Eh
Thermal correction to Energy 0.246217 Eh
Thermal correction to Enthalpy 0.247162 Eh
Thermal correction to Gibbs Free Energy 0.187361 Eh
Sum of electronic and zero-point Energies -758.407721 Eh
Sum of electronic and thermal Energies -758.393525 Eh
Sum of electronic and thermal Enthalpies -758.392581 Eh
Sum of electronic and thermal Free Energies -758.452381 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6157 2.2561 -0.9603 2.9365

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.5988 -104.7551 -99.4883 1.5153 1.4915 -0.7260

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