GENERAL INFO

Title: 000135982
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70009
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: -391.310566852 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0279 0.0185 0.0081 0.0344

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.5356 -63.8816 -63.9439 0.3570 0.4150 0.2520

JOB |

Energies

Energy Value Units
SCF Done: -391.310662680 Eh
Zero-point correction 0.258228 Eh
Thermal correction to Energy 0.267691 Eh
Thermal correction to Enthalpy 0.268635 Eh
Thermal correction to Gibbs Free Energy 0.224205 Eh
Sum of electronic and zero-point Energies -391.052435 Eh
Sum of electronic and thermal Energies -391.042971 Eh
Sum of electronic and thermal Enthalpies -391.042027 Eh
Sum of electronic and thermal Free Energies -391.086458 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0277 0.0185 -0.0088 0.0345

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.5452 -63.8899 -63.9246 -0.3368 0.4204 -0.2589

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