GENERAL INFO

Title: 000254639
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157155
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H14N2
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: -764.678438768 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4295 -0.1800 2.5212 4.2604

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.5103 -113.3226 -98.0379 6.1092 -1.9326 -3.5217

JOB |

Energies

Energy Value Units
SCF Done: -764.678458633 Eh
Zero-point correction 0.262108 Eh
Thermal correction to Energy 0.277313 Eh
Thermal correction to Enthalpy 0.278257 Eh
Thermal correction to Gibbs Free Energy 0.218851 Eh
Sum of electronic and zero-point Energies -764.416351 Eh
Sum of electronic and thermal Energies -764.401146 Eh
Sum of electronic and thermal Enthalpies -764.400201 Eh
Sum of electronic and thermal Free Energies -764.459608 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3339 -2.3551 1.2216 4.2607

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.8229 -99.0484 -112.1339 5.2408 4.1262 -5.2152

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