GENERAL INFO

Title: 000137614
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70866
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: -391.268021894 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2395 -0.4180 -0.0263 0.4825

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.3322 -61.5731 -66.5491 -0.8157 1.5186 0.2961

JOB |

Energies

Energy Value Units
SCF Done: -391.268018728 Eh
Zero-point correction 0.249508 Eh
Thermal correction to Energy 0.263171 Eh
Thermal correction to Enthalpy 0.264115 Eh
Thermal correction to Gibbs Free Energy 0.207926 Eh
Sum of electronic and zero-point Energies -391.018511 Eh
Sum of electronic and thermal Energies -391.004848 Eh
Sum of electronic and thermal Enthalpies -391.003904 Eh
Sum of electronic and thermal Free Energies -391.060092 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2440 0.4165 -0.0052 0.4827

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.2957 -61.6036 -66.5869 0.6742 -1.5339 -0.0795

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