GENERAL INFO

Title: 000082558
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52216
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -363.245774714 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2772 0.0000 2.6418 4.2094

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.6293 -45.8753 -56.1480 0.0007 11.5667 0.0003

JOB |

Energies

Energy Value Units
SCF Done: -363.245770362 Eh
Zero-point correction 0.124572 Eh
Thermal correction to Energy 0.131459 Eh
Thermal correction to Enthalpy 0.132403 Eh
Thermal correction to Gibbs Free Energy 0.093039 Eh
Sum of electronic and zero-point Energies -363.121199 Eh
Sum of electronic and thermal Energies -363.114312 Eh
Sum of electronic and thermal Enthalpies -363.113367 Eh
Sum of electronic and thermal Free Energies -363.152731 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1430 -0.0010 2.8000 4.2093

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.6566 -45.8753 -57.5300 0.0048 -11.9886 0.0040

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