GENERAL INFO

Title: 000078405
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53122
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: -365.689571130 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9791 -2.2517 -0.1516 3.0017

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.7229 -54.1128 -56.7610 6.4319 -1.4016 -0.8795

JOB |

Energies

Energy Value Units
SCF Done: -365.689555644 Eh
Zero-point correction 0.170128 Eh
Thermal correction to Energy 0.178915 Eh
Thermal correction to Enthalpy 0.179859 Eh
Thermal correction to Gibbs Free Energy 0.135374 Eh
Sum of electronic and zero-point Energies -365.519427 Eh
Sum of electronic and thermal Energies -365.510641 Eh
Sum of electronic and thermal Enthalpies -365.509697 Eh
Sum of electronic and thermal Free Energies -365.554182 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9676 2.2475 0.2952 3.0017

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.3344 -54.1310 -56.8677 -6.9238 0.9260 -0.6798

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