GENERAL INFO

Title: 000021786
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14090
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 15 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: -482.245734948 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1479 0.9144 0.5405 1.5639

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.4258 -72.3708 -74.5889 -1.3955 0.4885 -0.8638

JOB |

Energies

Energy Value Units
SCF Done: -482.245765431 Eh
Zero-point correction 0.234394 Eh
Thermal correction to Energy 0.245439 Eh
Thermal correction to Enthalpy 0.246384 Eh
Thermal correction to Gibbs Free Energy 0.197048 Eh
Sum of electronic and zero-point Energies -482.011371 Eh
Sum of electronic and thermal Energies -482.000326 Eh
Sum of electronic and thermal Enthalpies -481.999382 Eh
Sum of electronic and thermal Free Energies -482.048717 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1298 -0.9132 -0.5792 1.5639

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.7905 -72.3239 -74.6565 1.3733 -0.4111 -0.8088

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