GENERAL INFO

Title: 000118476
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108588
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 13 N 1
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: -709.381834004 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4545 0.0251 -0.0004 2.4546

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.9050 -90.5265 -95.1670 -2.6663 0.0310 -0.0095

JOB |

Energies

Energy Value Units
SCF Done: -709.381810617 Eh
Zero-point correction 0.244743 Eh
Thermal correction to Energy 0.257108 Eh
Thermal correction to Enthalpy 0.258052 Eh
Thermal correction to Gibbs Free Energy 0.205216 Eh
Sum of electronic and zero-point Energies -709.137068 Eh
Sum of electronic and thermal Energies -709.124703 Eh
Sum of electronic and thermal Enthalpies -709.123758 Eh
Sum of electronic and thermal Free Energies -709.176594 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4531 -0.0952 -0.0016 2.4549

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.6447 -90.8313 -95.1673 3.5432 0.0412 0.0045

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