GENERAL INFO

Title: 000115420
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93837
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 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: -483.435796482 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4921 0.2980 0.6675 1.6616

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.0250 -70.3801 -75.9901 -1.3830 -0.6477 -4.7328

JOB |

Energies

Energy Value Units
SCF Done: -483.435752028 Eh
Zero-point correction 0.253543 Eh
Thermal correction to Energy 0.266586 Eh
Thermal correction to Enthalpy 0.267531 Eh
Thermal correction to Gibbs Free Energy 0.211222 Eh
Sum of electronic and zero-point Energies -483.182209 Eh
Sum of electronic and thermal Energies -483.169166 Eh
Sum of electronic and thermal Enthalpies -483.168221 Eh
Sum of electronic and thermal Free Energies -483.224530 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5007 0.3494 0.6223 1.6618

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.8061 -71.2018 -75.1855 -1.6120 -0.8310 -5.1268

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