GENERAL INFO

Title: 000066035
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39711
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: -365.693278552 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8303 -0.7677 -0.3400 1.1809

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.3632 -53.0626 -55.5367 -1.5163 -0.1062 -1.5426

JOB |

Energies

Energy Value Units
SCF Done: -365.693257373 Eh
Zero-point correction 0.169884 Eh
Thermal correction to Energy 0.178272 Eh
Thermal correction to Enthalpy 0.179216 Eh
Thermal correction to Gibbs Free Energy 0.136717 Eh
Sum of electronic and zero-point Energies -365.523374 Eh
Sum of electronic and thermal Energies -365.514986 Eh
Sum of electronic and thermal Enthalpies -365.514041 Eh
Sum of electronic and thermal Free Energies -365.556541 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7935 0.6434 0.5921 1.1808

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.6006 -52.2942 -56.2083 1.7181 0.8833 -0.4010

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