GENERAL INFO

Title: 000278903
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174705
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: -649.308871167 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7659 2.2718 1.1129 4.5367

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.5463 -96.1091 -91.1765 4.1148 8.2481 -4.6243

JOB |

Energies

Energy Value Units
SCF Done: -649.308882293 Eh
Zero-point correction 0.223341 Eh
Thermal correction to Energy 0.235621 Eh
Thermal correction to Enthalpy 0.236565 Eh
Thermal correction to Gibbs Free Energy 0.182295 Eh
Sum of electronic and zero-point Energies -649.085541 Eh
Sum of electronic and thermal Energies -649.073261 Eh
Sum of electronic and thermal Enthalpies -649.072317 Eh
Sum of electronic and thermal Free Energies -649.126587 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9828 2.0000 -0.8478 4.5367

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.1658 -96.2810 -89.2895 9.3084 2.2871 2.9284

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