GENERAL INFO

Title: 000007669
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4206
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: -365.680181579 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7920 0.8605 0.2066 1.1876

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.2917 -52.4769 -55.6642 1.1913 -0.3607 -1.7517

JOB |

Energies

Energy Value Units
SCF Done: -365.680169482 Eh
Zero-point correction 0.170473 Eh
Thermal correction to Energy 0.179201 Eh
Thermal correction to Enthalpy 0.180146 Eh
Thermal correction to Gibbs Free Energy 0.136306 Eh
Sum of electronic and zero-point Energies -365.509696 Eh
Sum of electronic and thermal Energies -365.500968 Eh
Sum of electronic and thermal Enthalpies -365.500024 Eh
Sum of electronic and thermal Free Energies -365.543863 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7364 0.7671 -0.5289 1.1876

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.7049 -51.6020 -56.4275 -1.3422 0.2299 0.1458

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