GENERAL INFO

Title: 000012104
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6649
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: -363.291045563 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9488 -0.8407 0.0591 5.0200

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.5235 -45.4457 -55.3665 -4.6277 -0.1159 0.0300

JOB |

Energies

Energy Value Units
SCF Done: -363.290998369 Eh
Zero-point correction 0.124094 Eh
Thermal correction to Energy 0.131333 Eh
Thermal correction to Enthalpy 0.132277 Eh
Thermal correction to Gibbs Free Energy 0.092236 Eh
Sum of electronic and zero-point Energies -363.166905 Eh
Sum of electronic and thermal Energies -363.159666 Eh
Sum of electronic and thermal Enthalpies -363.158721 Eh
Sum of electronic and thermal Free Energies -363.198763 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8748 1.1963 0.0627 5.0199

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.9293 -46.1511 -55.3652 -5.8463 0.1218 -0.0429

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