GENERAL INFO

Title: 000138846
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71753
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: -483.454712374 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -1.5561 -0.0001 1.5561

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.8695 -70.4003 -77.1568 -0.0001 0.0021 0.0009

JOB |

Energies

Energy Value Units
SCF Done: -483.454712373 Eh
Zero-point correction 0.252349 Eh
Thermal correction to Energy 0.265637 Eh
Thermal correction to Enthalpy 0.266581 Eh
Thermal correction to Gibbs Free Energy 0.212193 Eh
Sum of electronic and zero-point Energies -483.202364 Eh
Sum of electronic and thermal Energies -483.189076 Eh
Sum of electronic and thermal Enthalpies -483.188131 Eh
Sum of electronic and thermal Free Energies -483.242519 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -1.5561 -0.0001 1.5561

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.8695 -70.0827 -77.1568 0.0000 0.0021 0.0008

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