GENERAL INFO

Title: 000147616
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80732
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: -686.212063625 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6229 -0.3776 0.0000 3.6425

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.8401 -79.6599 -105.1017 -6.8179 0.0000 0.0003

JOB |

Energies

Energy Value Units
SCF Done: -686.212064153 Eh
Zero-point correction 0.208472 Eh
Thermal correction to Energy 0.219999 Eh
Thermal correction to Enthalpy 0.220944 Eh
Thermal correction to Gibbs Free Energy 0.170990 Eh
Sum of electronic and zero-point Energies -686.003592 Eh
Sum of electronic and thermal Energies -685.992065 Eh
Sum of electronic and thermal Enthalpies -685.991121 Eh
Sum of electronic and thermal Free Energies -686.041074 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6255 -0.3517 0.0000 3.6426

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.7497 -79.7684 -105.1017 -6.9535 0.0000 0.0004

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