GENERAL INFO

Title: 000008137
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5519
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: -540.334421298 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4708 1.9994 -0.0684 2.4831

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.8646 -79.2708 -71.9712 -3.1105 0.3802 0.3071

JOB |

Energies

Energy Value Units
SCF Done: -540.334428098 Eh
Zero-point correction 0.236132 Eh
Thermal correction to Energy 0.250636 Eh
Thermal correction to Enthalpy 0.251581 Eh
Thermal correction to Gibbs Free Energy 0.192134 Eh
Sum of electronic and zero-point Energies -540.098296 Eh
Sum of electronic and thermal Energies -540.083792 Eh
Sum of electronic and thermal Enthalpies -540.082848 Eh
Sum of electronic and thermal Free Energies -540.142294 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4580 -2.0094 0.0491 2.4831

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.2006 -79.2885 -71.9664 3.2378 -0.3694 0.2511

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