GENERAL INFO

Title: 000268919
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164039
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H12N2
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: -649.259105449 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0658 4.1681 -1.4292 6.7140

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.2870 -95.0807 -93.7521 -5.2651 1.1135 8.4594

JOB |

Energies

Energy Value Units
SCF Done: -649.259107362 Eh
Zero-point correction 0.220118 Eh
Thermal correction to Energy 0.233909 Eh
Thermal correction to Enthalpy 0.234853 Eh
Thermal correction to Gibbs Free Energy 0.179347 Eh
Sum of electronic and zero-point Energies -649.038990 Eh
Sum of electronic and thermal Energies -649.025198 Eh
Sum of electronic and thermal Enthalpies -649.024254 Eh
Sum of electronic and thermal Free Energies -649.079760 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1508 3.9875 -1.6272 6.7141

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.8839 -95.1420 -94.3152 -5.4438 1.8293 8.7606

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