GENERAL INFO

Title: 000040707
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27859
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 16
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: -390.048428337 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0011 0.0007 -0.1932 0.1932

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.6811 -61.5371 -61.9503 -0.0133 -1.0108 -0.0173

JOB |

Energies

Energy Value Units
SCF Done: -390.048422416 Eh
Zero-point correction 0.231132 Eh
Thermal correction to Energy 0.241945 Eh
Thermal correction to Enthalpy 0.242889 Eh
Thermal correction to Gibbs Free Energy 0.195132 Eh
Sum of electronic and zero-point Energies -389.817291 Eh
Sum of electronic and thermal Energies -389.806478 Eh
Sum of electronic and thermal Enthalpies -389.805534 Eh
Sum of electronic and thermal Free Energies -389.853290 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0033 0.0009 -0.1932 0.1932

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.6353 -61.5371 -62.0142 -0.0103 -0.9769 -0.0187

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