GENERAL INFO

Title: 000086094
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53792
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: -540.374694326 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4455 1.2377 1.0764 2.1863

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.3752 -75.9594 -71.8401 -1.0068 -1.8686 -4.3226

JOB |

Energies

Energy Value Units
SCF Done: -540.374699339 Eh
Zero-point correction 0.236321 Eh
Thermal correction to Energy 0.251091 Eh
Thermal correction to Enthalpy 0.252035 Eh
Thermal correction to Gibbs Free Energy 0.192223 Eh
Sum of electronic and zero-point Energies -540.138378 Eh
Sum of electronic and thermal Energies -540.123608 Eh
Sum of electronic and thermal Enthalpies -540.122664 Eh
Sum of electronic and thermal Free Energies -540.182477 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4256 0.4659 -1.5904 2.1860

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.1627 -70.7652 -77.2758 -0.3752 -1.9177 3.6607

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