GENERAL INFO

Title: 000034087
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21448
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: -365.695962438 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7959 -1.8222 -0.3907 2.5881

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.4755 -52.7894 -56.8776 4.5595 -0.9031 -0.3109

JOB |

Energies

Energy Value Units
SCF Done: -365.695957870 Eh
Zero-point correction 0.169364 Eh
Thermal correction to Energy 0.178360 Eh
Thermal correction to Enthalpy 0.179304 Eh
Thermal correction to Gibbs Free Energy 0.135377 Eh
Sum of electronic and zero-point Energies -365.526594 Eh
Sum of electronic and thermal Energies -365.517598 Eh
Sum of electronic and thermal Enthalpies -365.516653 Eh
Sum of electronic and thermal Free Energies -365.560581 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7796 -1.8324 -0.4166 2.5881

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.8883 -52.7968 -56.8639 4.7711 -0.8584 -0.2653

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