GENERAL INFO

Title: 000069460
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41725
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -403.760590408 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2441 0.8007 0.1867 2.3899

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.9760 -51.8667 -64.1074 -1.0168 -0.7223 0.0834

JOB |

Energies

Energy Value Units
SCF Done: -403.760591579 Eh
Zero-point correction 0.178796 Eh
Thermal correction to Energy 0.186966 Eh
Thermal correction to Enthalpy 0.187910 Eh
Thermal correction to Gibbs Free Energy 0.146098 Eh
Sum of electronic and zero-point Energies -403.581795 Eh
Sum of electronic and thermal Energies -403.573626 Eh
Sum of electronic and thermal Enthalpies -403.572681 Eh
Sum of electronic and thermal Free Energies -403.614494 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2428 -0.8103 -0.1579 2.3899

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.3986 -51.8557 -64.1227 0.9434 0.5863 -0.0470

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