GENERAL INFO

Title: 000076967
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48374
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 7 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: -401.322571686 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9578 -0.3414 -0.0662 4.9699

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.2554 -48.8490 -62.5987 1.4795 0.0603 -0.6560

JOB |

Energies

Energy Value Units
SCF Done: -401.322573744 Eh
Zero-point correction 0.129602 Eh
Thermal correction to Energy 0.138217 Eh
Thermal correction to Enthalpy 0.139161 Eh
Thermal correction to Gibbs Free Energy 0.095692 Eh
Sum of electronic and zero-point Energies -401.192972 Eh
Sum of electronic and thermal Energies -401.184357 Eh
Sum of electronic and thermal Enthalpies -401.183412 Eh
Sum of electronic and thermal Free Energies -401.226882 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9536 0.4023 0.0081 4.9700

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.2138 -48.8562 -62.6283 -1.7960 0.0061 -0.0038

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