GENERAL INFO

Title: 000255774
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156212
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H10N2
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: -686.191763658 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8296 -0.3484 0.0000 0.8998

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.6262 -92.2868 -102.3585 -3.8557 0.0002 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -686.191762472 Eh
Zero-point correction 0.206808 Eh
Thermal correction to Energy 0.218317 Eh
Thermal correction to Enthalpy 0.219261 Eh
Thermal correction to Gibbs Free Energy 0.169235 Eh
Sum of electronic and zero-point Energies -685.984955 Eh
Sum of electronic and thermal Energies -685.973445 Eh
Sum of electronic and thermal Enthalpies -685.972501 Eh
Sum of electronic and thermal Free Energies -686.022528 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8301 0.3472 0.0000 0.8998

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.6217 -92.2973 -102.3585 -3.8307 -0.0001 0.0001

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