GENERAL INFO

Title: 000138093
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70474
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 18
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: -391.287172275 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1049 0.3051 0.0821 0.3329

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.2335 -63.4343 -64.3608 0.1236 -1.3483 -0.5148

JOB |

Energies

Energy Value Units
SCF Done: -391.287143858 Eh
Zero-point correction 0.254809 Eh
Thermal correction to Energy 0.266040 Eh
Thermal correction to Enthalpy 0.266984 Eh
Thermal correction to Gibbs Free Energy 0.217260 Eh
Sum of electronic and zero-point Energies -391.032335 Eh
Sum of electronic and thermal Energies -391.021104 Eh
Sum of electronic and thermal Enthalpies -391.020160 Eh
Sum of electronic and thermal Free Energies -391.069884 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1065 -0.3086 -0.0652 0.3329

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.2166 -63.5079 -64.3007 -0.0242 1.3554 -0.5755

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