GENERAL INFO

Title: 000066015
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39730
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: -365.693386313 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6650 -1.3344 0.0992 1.4942

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.2530 -51.9810 -55.6287 2.8847 -0.3344 1.6324

JOB |

Energies

Energy Value Units
SCF Done: -365.693386524 Eh
Zero-point correction 0.169976 Eh
Thermal correction to Energy 0.179250 Eh
Thermal correction to Enthalpy 0.180194 Eh
Thermal correction to Gibbs Free Energy 0.134781 Eh
Sum of electronic and zero-point Energies -365.523410 Eh
Sum of electronic and thermal Energies -365.514137 Eh
Sum of electronic and thermal Enthalpies -365.513192 Eh
Sum of electronic and thermal Free Energies -365.558605 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5411 -1.3245 -0.4310 1.4943

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.8928 -51.1164 -56.1952 -3.2056 -1.1578 -0.5180

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