GENERAL INFO

Title: 000264238
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163224
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H18N2
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: -538.693568698 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0004 -3.7921 3.7921

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.3807 -91.7292 -81.5557 22.5804 0.0026 -0.0014

JOB |

Energies

Energy Value Units
SCF Done: -538.693570501 Eh
Zero-point correction 0.265270 Eh
Thermal correction to Energy 0.281346 Eh
Thermal correction to Enthalpy 0.282290 Eh
Thermal correction to Gibbs Free Energy 0.221753 Eh
Sum of electronic and zero-point Energies -538.428300 Eh
Sum of electronic and thermal Energies -538.412224 Eh
Sum of electronic and thermal Enthalpies -538.411280 Eh
Sum of electronic and thermal Free Energies -538.471817 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0004 3.7920 3.7920

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.7275 -93.3809 -82.4508 -22.2863 -0.0025 -0.0014

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