GENERAL INFO

Title: 000144453
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77203
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: -483.389485656 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9652 -0.3056 0.0894 1.9909

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.3009 -73.9805 -74.6384 -0.8031 -0.3802 -0.9559

JOB |

Energies

Energy Value Units
SCF Done: -483.389492090 Eh
Zero-point correction 0.253758 Eh
Thermal correction to Energy 0.265359 Eh
Thermal correction to Enthalpy 0.266304 Eh
Thermal correction to Gibbs Free Energy 0.217184 Eh
Sum of electronic and zero-point Energies -483.135734 Eh
Sum of electronic and thermal Energies -483.124133 Eh
Sum of electronic and thermal Enthalpies -483.123188 Eh
Sum of electronic and thermal Free Energies -483.172308 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9680 -0.2778 0.1176 1.9910

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.6901 -74.0973 -74.5580 -0.7126 -0.3563 -0.9840

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