GENERAL INFO

Title: 000007724
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4155
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: -363.291414579 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3892 0.0052 0.0387 5.3893

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.9353 -45.3004 -55.3683 0.0096 -0.2856 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -363.291414661 Eh
Zero-point correction 0.124098 Eh
Thermal correction to Energy 0.132260 Eh
Thermal correction to Enthalpy 0.133204 Eh
Thermal correction to Gibbs Free Energy 0.089651 Eh
Sum of electronic and zero-point Energies -363.167316 Eh
Sum of electronic and thermal Energies -363.159155 Eh
Sum of electronic and thermal Enthalpies -363.158211 Eh
Sum of electronic and thermal Free Energies -363.201763 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3891 0.0036 0.0569 5.3894

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.4271 -45.3004 -55.3665 0.0038 -0.2476 0.0000

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