GENERAL INFO

Title: 000007408
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4443
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 11 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: -365.692418384 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0050 0.6095 0.7806 1.4109

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.2161 -52.2283 -55.7278 0.7355 2.8661 0.7070

JOB |

Energies

Energy Value Units
SCF Done: -365.692415880 Eh
Zero-point correction 0.170675 Eh
Thermal correction to Energy 0.179358 Eh
Thermal correction to Enthalpy 0.180302 Eh
Thermal correction to Gibbs Free Energy 0.137256 Eh
Sum of electronic and zero-point Energies -365.521741 Eh
Sum of electronic and thermal Energies -365.513058 Eh
Sum of electronic and thermal Enthalpies -365.512114 Eh
Sum of electronic and thermal Free Energies -365.555160 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0130 -0.6273 -0.7556 1.4109

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.4491 -52.2184 -55.8334 -0.7052 -2.6123 0.6162

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