GENERAL INFO

Title: 000092108
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60221
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: -391.301213212 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0075 0.0417 0.0000 0.0424

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.2790 -64.3477 -64.5272 -0.4430 0.0001 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -391.301249077 Eh
Zero-point correction 0.255550 Eh
Thermal correction to Energy 0.265667 Eh
Thermal correction to Enthalpy 0.266611 Eh
Thermal correction to Gibbs Free Energy 0.221898 Eh
Sum of electronic and zero-point Energies -391.045699 Eh
Sum of electronic and thermal Energies -391.035582 Eh
Sum of electronic and thermal Enthalpies -391.034638 Eh
Sum of electronic and thermal Free Energies -391.079351 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0040 -0.0421 0.0000 0.0423

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.3599 -64.2652 -64.5273 0.4405 -0.0001 0.0000

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