GENERAL INFO

Title: 000044904
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28501
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: -540.285863686 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8752 -1.3263 1.0272 2.5160

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.4174 -73.0432 -77.3137 -0.7750 -10.7591 -2.7650

JOB |

Energies

Energy Value Units
SCF Done: -540.285820116 Eh
Zero-point correction 0.236040 Eh
Thermal correction to Energy 0.249995 Eh
Thermal correction to Enthalpy 0.250940 Eh
Thermal correction to Gibbs Free Energy 0.193422 Eh
Sum of electronic and zero-point Energies -540.049780 Eh
Sum of electronic and thermal Energies -540.035825 Eh
Sum of electronic and thermal Enthalpies -540.034880 Eh
Sum of electronic and thermal Free Energies -540.092398 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9210 -1.3708 -0.8719 2.5159

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.2463 -72.3387 -78.0313 -0.5817 -10.6280 2.5763

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