GENERAL INFO

Title: 000047800
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30954
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 16 O 2
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: -540.389681029 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2887 -1.3420 0.0142 1.3728

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.0869 -75.9380 -72.7557 1.5407 -0.0687 0.0144

JOB |

Energies

Energy Value Units
SCF Done: -540.389683334 Eh
Zero-point correction 0.242026 Eh
Thermal correction to Energy 0.253219 Eh
Thermal correction to Enthalpy 0.254163 Eh
Thermal correction to Gibbs Free Energy 0.203610 Eh
Sum of electronic and zero-point Energies -540.147657 Eh
Sum of electronic and thermal Energies -540.136464 Eh
Sum of electronic and thermal Enthalpies -540.135520 Eh
Sum of electronic and thermal Free Energies -540.186073 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2711 -1.3457 -0.0028 1.3728

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.1266 -75.9125 -72.7560 1.6462 -0.0451 -0.0297

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