GENERAL INFO

Title: 000290641
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182472
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: -649.293170678 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8662 3.9160 1.4907 4.5870

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.3319 -106.6482 -90.6581 -10.1558 -3.7791 0.8851

JOB |

Energies

Energy Value Units
SCF Done: -649.293187272 Eh
Zero-point correction 0.221015 Eh
Thermal correction to Energy 0.234671 Eh
Thermal correction to Enthalpy 0.235615 Eh
Thermal correction to Gibbs Free Energy 0.178699 Eh
Sum of electronic and zero-point Energies -649.072172 Eh
Sum of electronic and thermal Energies -649.058516 Eh
Sum of electronic and thermal Enthalpies -649.057572 Eh
Sum of electronic and thermal Free Energies -649.114488 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5126 -4.3194 -0.3054 4.5868

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.3301 -101.3516 -94.1049 -12.3167 -1.3827 -6.6518

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