GENERAL INFO

Title: 000023628
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15935
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 17 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: -521.461930041 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2771 -0.0901 -0.7657 0.8192

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.7002 -73.7972 -82.5541 0.1559 0.6998 -0.8273

JOB |

Energies

Energy Value Units
SCF Done: -521.461930405 Eh
Zero-point correction 0.259361 Eh
Thermal correction to Energy 0.272133 Eh
Thermal correction to Enthalpy 0.273077 Eh
Thermal correction to Gibbs Free Energy 0.219339 Eh
Sum of electronic and zero-point Energies -521.202570 Eh
Sum of electronic and thermal Energies -521.189798 Eh
Sum of electronic and thermal Enthalpies -521.188854 Eh
Sum of electronic and thermal Free Energies -521.242591 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2621 0.0121 -0.7766 0.8197

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.5781 -73.7238 -82.7168 0.1350 -0.4888 -0.0888

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