GENERAL INFO

Title: 000166258
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103670
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: -521.454681408 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7816 1.5864 0.5000 6.0161

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.2759 -74.9685 -79.6635 5.0188 1.5674 1.6914

JOB |

Energies

Energy Value Units
SCF Done: -521.454678597 Eh
Zero-point correction 0.256811 Eh
Thermal correction to Energy 0.270931 Eh
Thermal correction to Enthalpy 0.271876 Eh
Thermal correction to Gibbs Free Energy 0.216546 Eh
Sum of electronic and zero-point Energies -521.197867 Eh
Sum of electronic and thermal Energies -521.183747 Eh
Sum of electronic and thermal Enthalpies -521.182803 Eh
Sum of electronic and thermal Free Energies -521.238132 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8209 1.4287 -0.5191 6.0161

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.1957 -74.5985 -79.7192 -4.2278 1.7315 -1.6705

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