GENERAL INFO

Title: 000027253
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18627
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 16
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: -390.071123544 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0897 0.0822 0.1701 0.2092

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.6556 -59.8919 -64.2282 0.7761 -0.1938 -0.3493

JOB |

Energies

Energy Value Units
SCF Done: -390.071120450 Eh
Zero-point correction 0.230891 Eh
Thermal correction to Energy 0.241954 Eh
Thermal correction to Enthalpy 0.242898 Eh
Thermal correction to Gibbs Free Energy 0.194074 Eh
Sum of electronic and zero-point Energies -389.840229 Eh
Sum of electronic and thermal Energies -389.829167 Eh
Sum of electronic and thermal Enthalpies -389.828222 Eh
Sum of electronic and thermal Free Energies -389.877047 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0907 -0.0790 -0.1710 0.2091

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.6252 -59.9126 -64.2384 -0.7936 0.1854 -0.3040

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