GENERAL INFO

Title: 000297284
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189072
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H12N2
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: -687.395430444 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8044 0.9705 -0.6560 3.0392

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.7874 -91.2125 -101.0292 3.1513 -0.8411 -10.3729

JOB |

Energies

Energy Value Units
SCF Done: -687.395436182 Eh
Zero-point correction 0.228800 Eh
Thermal correction to Energy 0.242002 Eh
Thermal correction to Enthalpy 0.242947 Eh
Thermal correction to Gibbs Free Energy 0.188357 Eh
Sum of electronic and zero-point Energies -687.166637 Eh
Sum of electronic and thermal Energies -687.153434 Eh
Sum of electronic and thermal Enthalpies -687.152490 Eh
Sum of electronic and thermal Free Energies -687.207079 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8120 1.1532 -0.0135 3.0393

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.2494 -84.5880 -107.6156 -3.3519 0.0911 0.1260

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