GENERAL INFO

Title: 000007248
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4588
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: -365.711209030 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3617 -0.6636 -0.0016 1.5148

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.7461 -48.9261 -59.7241 -0.8486 -0.0059 0.0010

JOB |

Energies

Energy Value Units
SCF Done: -365.711208135 Eh
Zero-point correction 0.169320 Eh
Thermal correction to Energy 0.178672 Eh
Thermal correction to Enthalpy 0.179617 Eh
Thermal correction to Gibbs Free Energy 0.135922 Eh
Sum of electronic and zero-point Energies -365.541888 Eh
Sum of electronic and thermal Energies -365.532536 Eh
Sum of electronic and thermal Enthalpies -365.531592 Eh
Sum of electronic and thermal Free Energies -365.575286 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3624 0.6622 0.0016 1.5148

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.6600 -48.9740 -59.7241 0.8146 0.0057 0.0008

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