GENERAL INFO

Title: 000009174
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8234
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: -708.234811575 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3863 -1.9415 0.0000 1.9796

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.7392 -92.0949 -111.1965 4.3864 -0.0001 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -708.234811590 Eh
Zero-point correction 0.225711 Eh
Thermal correction to Energy 0.237864 Eh
Thermal correction to Enthalpy 0.238808 Eh
Thermal correction to Gibbs Free Energy 0.187352 Eh
Sum of electronic and zero-point Energies -708.009100 Eh
Sum of electronic and thermal Energies -707.996947 Eh
Sum of electronic and thermal Enthalpies -707.996003 Eh
Sum of electronic and thermal Free Energies -708.047459 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3860 1.9416 0.0000 1.9796

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.7409 -92.1139 -111.1966 -4.3859 0.0001 -0.0001

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