GENERAL INFO

Title: 000066841
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39075
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: -390.075345529 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6746 0.0438 0.2360 0.7160

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.4462 -59.6807 -64.7190 0.3513 0.2315 -0.1254

JOB |

Energies

Energy Value Units
SCF Done: -390.075382030 Eh
Zero-point correction 0.230910 Eh
Thermal correction to Energy 0.241799 Eh
Thermal correction to Enthalpy 0.242743 Eh
Thermal correction to Gibbs Free Energy 0.194819 Eh
Sum of electronic and zero-point Energies -389.844472 Eh
Sum of electronic and thermal Energies -389.833583 Eh
Sum of electronic and thermal Enthalpies -389.832639 Eh
Sum of electronic and thermal Free Energies -389.880563 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6746 -0.0152 -0.2393 0.7159

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.5520 -59.7111 -64.6905 -0.3235 -0.2532 0.3619

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