GENERAL INFO

Title: 000107100
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86194
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 19 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: -560.697021857 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8762 -2.0647 1.5610 4.6610

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.3041 -85.1701 -84.3087 -10.0652 4.7966 1.7845

JOB |

Energies

Energy Value Units
SCF Done: -560.696983539 Eh
Zero-point correction 0.285216 Eh
Thermal correction to Energy 0.300731 Eh
Thermal correction to Enthalpy 0.301676 Eh
Thermal correction to Gibbs Free Energy 0.240812 Eh
Sum of electronic and zero-point Energies -560.411768 Eh
Sum of electronic and thermal Energies -560.396252 Eh
Sum of electronic and thermal Enthalpies -560.395308 Eh
Sum of electronic and thermal Free Energies -560.456172 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8609 1.9000 1.7899 4.6605

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.1622 -85.0344 -84.8630 -9.9815 -6.2905 -2.0233

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