GENERAL INFO

Title: 000144235
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77366
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: -483.465500298 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1111 1.9268 -0.1490 1.9358

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.7192 -66.6604 -78.5543 -1.3059 -2.3154 -0.8772

JOB |

Energies

Energy Value Units
SCF Done: -483.465522643 Eh
Zero-point correction 0.253416 Eh
Thermal correction to Energy 0.266897 Eh
Thermal correction to Enthalpy 0.267841 Eh
Thermal correction to Gibbs Free Energy 0.214639 Eh
Sum of electronic and zero-point Energies -483.212107 Eh
Sum of electronic and thermal Energies -483.198626 Eh
Sum of electronic and thermal Enthalpies -483.197682 Eh
Sum of electronic and thermal Free Energies -483.250884 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1772 -1.9228 0.1363 1.9358

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.6109 -66.9558 -78.5805 1.3358 2.2641 -0.8603

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