GENERAL INFO

Title: 000009179
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8229
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 11 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: -708.228613942 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2884 1.5862 0.0000 2.7844

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.5045 -86.8660 -111.2032 -8.2253 0.0000 -0.0004

JOB |

Energies

Energy Value Units
SCF Done: -708.228609233 Eh
Zero-point correction 0.225430 Eh
Thermal correction to Energy 0.237600 Eh
Thermal correction to Enthalpy 0.238545 Eh
Thermal correction to Gibbs Free Energy 0.187035 Eh
Sum of electronic and zero-point Energies -708.003180 Eh
Sum of electronic and thermal Energies -707.991009 Eh
Sum of electronic and thermal Enthalpies -707.990065 Eh
Sum of electronic and thermal Free Energies -708.041575 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2838 -1.5929 0.0000 2.7844

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.4910 -86.9595 -111.2031 8.3035 0.0001 -0.0004

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