GENERAL INFO

Title: 000075424
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49069
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: -391.241742659 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0349 -0.0892 -0.0791 0.1242

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.2470 -58.7805 -64.3588 -3.6809 -0.5857 1.3848

JOB |

Energies

Energy Value Units
SCF Done: -391.241742757 Eh
Zero-point correction 0.250519 Eh
Thermal correction to Energy 0.263409 Eh
Thermal correction to Enthalpy 0.264353 Eh
Thermal correction to Gibbs Free Energy 0.209660 Eh
Sum of electronic and zero-point Energies -390.991224 Eh
Sum of electronic and thermal Energies -390.978333 Eh
Sum of electronic and thermal Enthalpies -390.977389 Eh
Sum of electronic and thermal Free Energies -391.032083 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0343 0.0899 0.0786 0.1242

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.2392 -58.7798 -64.3845 3.7179 0.5744 1.3227

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