GENERAL INFO

Title: 000236403
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/136419
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H18
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: -391.311802025 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1005 -0.0147 0.0372 0.1081

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.6078 -64.7613 -63.1598 -0.0708 -0.0139 -0.1245

JOB |

Energies

Energy Value Units
SCF Done: -391.311798844 Eh
Zero-point correction 0.257824 Eh
Thermal correction to Energy 0.267563 Eh
Thermal correction to Enthalpy 0.268507 Eh
Thermal correction to Gibbs Free Energy 0.222947 Eh
Sum of electronic and zero-point Energies -391.053974 Eh
Sum of electronic and thermal Energies -391.044236 Eh
Sum of electronic and thermal Enthalpies -391.043292 Eh
Sum of electronic and thermal Free Energies -391.088852 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1005 0.0109 0.0379 0.1079

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.6107 -64.7569 -63.1568 -0.0748 0.0123 0.1136

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