GENERAL INFO

Title: 000067571
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41167
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 10 N 2
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: -686.213017374 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3811 -2.7857 0.0000 4.3809

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.4526 -79.4860 -105.1105 8.2615 0.0003 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -686.213017201 Eh
Zero-point correction 0.208503 Eh
Thermal correction to Energy 0.220032 Eh
Thermal correction to Enthalpy 0.220976 Eh
Thermal correction to Gibbs Free Energy 0.171027 Eh
Sum of electronic and zero-point Energies -686.004514 Eh
Sum of electronic and thermal Energies -685.992985 Eh
Sum of electronic and thermal Enthalpies -685.992041 Eh
Sum of electronic and thermal Free Energies -686.041990 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3784 -2.7890 0.0000 4.3809

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.4427 -79.6164 -105.1105 8.3572 0.0000 0.0001

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