GENERAL INFO

Title: 000014280
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9432
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: -365.704054480 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1302 2.1041 0.0002 2.9941

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.2329 -53.1066 -56.5338 -4.4503 -0.0007 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -365.704051728 Eh
Zero-point correction 0.168257 Eh
Thermal correction to Energy 0.176872 Eh
Thermal correction to Enthalpy 0.177816 Eh
Thermal correction to Gibbs Free Energy 0.135215 Eh
Sum of electronic and zero-point Energies -365.535794 Eh
Sum of electronic and thermal Energies -365.527180 Eh
Sum of electronic and thermal Enthalpies -365.526236 Eh
Sum of electronic and thermal Free Energies -365.568837 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0927 2.1412 0.0002 2.9940

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.2430 -53.4647 -56.5336 -4.5806 -0.0010 -0.0001

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