GENERAL INFO

Title: 000000798
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1335
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: -363.314630872 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4499 1.6651 -0.0001 2.2079

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.7967 -42.5932 -58.5814 3.3710 -0.0003 -0.0003

JOB |

Energies

Energy Value Units
SCF Done: -363.314632907 Eh
Zero-point correction 0.127784 Eh
Thermal correction to Energy 0.134096 Eh
Thermal correction to Enthalpy 0.135041 Eh
Thermal correction to Gibbs Free Energy 0.097444 Eh
Sum of electronic and zero-point Energies -363.186849 Eh
Sum of electronic and thermal Energies -363.180537 Eh
Sum of electronic and thermal Enthalpies -363.179592 Eh
Sum of electronic and thermal Free Energies -363.217189 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4801 -1.6382 -0.0001 2.2079

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.7160 -42.7888 -58.5814 3.3344 0.0003 0.0003

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