GENERAL INFO

Title: 000116483
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93544
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: -483.451706935 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0247 1.4128 0.6647 1.5615

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.4374 -69.4145 -77.3765 3.4945 1.0613 -2.8922

JOB |

Energies

Energy Value Units
SCF Done: -483.451700498 Eh
Zero-point correction 0.252359 Eh
Thermal correction to Energy 0.265699 Eh
Thermal correction to Enthalpy 0.266643 Eh
Thermal correction to Gibbs Free Energy 0.212098 Eh
Sum of electronic and zero-point Energies -483.199342 Eh
Sum of electronic and thermal Energies -483.186001 Eh
Sum of electronic and thermal Enthalpies -483.185057 Eh
Sum of electronic and thermal Free Energies -483.239603 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0136 -1.3892 0.7131 1.5616

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.6177 -69.2401 -77.6120 3.3200 -1.2135 2.6660

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