GENERAL INFO

Title: 000117428
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89545
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: -482.255186737 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3468 -0.5830 0.1704 2.4242

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.4721 -66.3131 -76.6315 -0.7768 0.8243 -1.7737

JOB |

Energies

Energy Value Units
SCF Done: -482.255130982 Eh
Zero-point correction 0.234319 Eh
Thermal correction to Energy 0.245217 Eh
Thermal correction to Enthalpy 0.246161 Eh
Thermal correction to Gibbs Free Energy 0.197694 Eh
Sum of electronic and zero-point Energies -482.020812 Eh
Sum of electronic and thermal Energies -482.009914 Eh
Sum of electronic and thermal Enthalpies -482.008970 Eh
Sum of electronic and thermal Free Energies -482.057437 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2871 0.7887 0.1509 2.4240

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.8970 -66.5066 -76.5858 -0.9605 -1.1516 1.7671

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