GENERAL INFO

Title: 000134404
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74465
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 14 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: -764.697073116 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5876 -1.1329 -0.2287 3.7692

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.3543 -97.9269 -117.1938 4.8068 0.0295 -1.4145

JOB |

Energies

Energy Value Units
SCF Done: -764.697069291 Eh
Zero-point correction 0.263927 Eh
Thermal correction to Energy 0.278093 Eh
Thermal correction to Enthalpy 0.279037 Eh
Thermal correction to Gibbs Free Energy 0.221986 Eh
Sum of electronic and zero-point Energies -764.433142 Eh
Sum of electronic and thermal Energies -764.418976 Eh
Sum of electronic and thermal Enthalpies -764.418032 Eh
Sum of electronic and thermal Free Energies -764.475083 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5805 -1.1422 0.2867 3.7692

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.5034 -97.8838 -117.2674 -4.7918 0.0649 0.7897

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