GENERAL INFO

Title: 000011463
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7199
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: -390.079953877 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1542 0.2078 -0.0734 0.2690

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.8032 -60.0922 -64.0085 0.6636 0.2443 -0.4719

JOB |

Energies

Energy Value Units
SCF Done: -390.079965076 Eh
Zero-point correction 0.229845 Eh
Thermal correction to Energy 0.241367 Eh
Thermal correction to Enthalpy 0.242311 Eh
Thermal correction to Gibbs Free Energy 0.192715 Eh
Sum of electronic and zero-point Energies -389.850120 Eh
Sum of electronic and thermal Energies -389.838598 Eh
Sum of electronic and thermal Enthalpies -389.837654 Eh
Sum of electronic and thermal Free Energies -389.887250 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1528 -0.2128 -0.0633 0.2695

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.7978 -60.0755 -64.0489 0.6558 -0.2623 0.2781

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