GENERAL INFO

Title: 000084100
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55080
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 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: -747.488762893 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8857 2.0156 -0.0002 2.2016

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.7490 -96.6636 -117.3888 1.1217 -0.0009 -0.0014

JOB |

Energies

Energy Value Units
SCF Done: -747.488768594 Eh
Zero-point correction 0.252583 Eh
Thermal correction to Energy 0.266377 Eh
Thermal correction to Enthalpy 0.267321 Eh
Thermal correction to Gibbs Free Energy 0.212470 Eh
Sum of electronic and zero-point Energies -747.236186 Eh
Sum of electronic and thermal Energies -747.222392 Eh
Sum of electronic and thermal Enthalpies -747.221448 Eh
Sum of electronic and thermal Free Energies -747.276299 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9297 1.9957 0.0002 2.2016

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.7981 -96.8070 -117.3883 -0.8017 -0.0006 0.0008

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