GENERAL INFO

Title: 000140110
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73955
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: -390.088550000 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3526 -1.1334 -0.1786 1.2003

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.1142 -61.3598 -65.2254 1.5869 -1.1974 0.1584

JOB |

Energies

Energy Value Units
SCF Done: -390.088484571 Eh
Zero-point correction 0.229811 Eh
Thermal correction to Energy 0.240778 Eh
Thermal correction to Enthalpy 0.241723 Eh
Thermal correction to Gibbs Free Energy 0.194644 Eh
Sum of electronic and zero-point Energies -389.858674 Eh
Sum of electronic and thermal Energies -389.847706 Eh
Sum of electronic and thermal Enthalpies -389.846762 Eh
Sum of electronic and thermal Free Energies -389.893840 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2133 -1.1693 -0.1657 1.2001

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.6964 -61.8675 -65.2794 1.5714 -1.0576 0.3373

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