GENERAL INFO

Title: 000106752
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86376
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 20 O 1
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: -543.743657450 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5739 2.2660 -1.5727 3.1758

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.9038 -86.8875 -78.2699 7.2287 -3.8989 2.7931

JOB |

Energies

Energy Value Units
SCF Done: -543.743630412 Eh
Zero-point correction 0.293728 Eh
Thermal correction to Energy 0.306926 Eh
Thermal correction to Enthalpy 0.307870 Eh
Thermal correction to Gibbs Free Energy 0.254257 Eh
Sum of electronic and zero-point Energies -543.449903 Eh
Sum of electronic and thermal Energies -543.436704 Eh
Sum of electronic and thermal Enthalpies -543.435760 Eh
Sum of electronic and thermal Free Energies -543.489374 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3994 -2.3493 -1.6143 3.1754

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.0361 -87.6935 -78.4942 7.1658 4.0139 -3.2244

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