GENERAL INFO

Title: 000072792
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45602
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 12 N 2
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: -649.329098393 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -4.8110 0.0000 4.8110

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.7073 -92.3859 -97.2778 -0.0004 -0.0007 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -649.329098385 Eh
Zero-point correction 0.221586 Eh
Thermal correction to Energy 0.234301 Eh
Thermal correction to Enthalpy 0.235245 Eh
Thermal correction to Gibbs Free Energy 0.182991 Eh
Sum of electronic and zero-point Energies -649.107512 Eh
Sum of electronic and thermal Energies -649.094797 Eh
Sum of electronic and thermal Enthalpies -649.093853 Eh
Sum of electronic and thermal Free Energies -649.146108 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 4.8110 0.0000 4.8110

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.7073 -93.0072 -97.2778 -0.0003 0.0007 0.0000

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