GENERAL INFO

Title: 000077845
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53567
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: -543.733663658 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1998 -0.6236 -0.4945 0.8205

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.0005 -79.3707 -81.9313 -1.1894 3.2808 2.1744

JOB |

Energies

Energy Value Units
SCF Done: -543.733677726 Eh
Zero-point correction 0.290999 Eh
Thermal correction to Energy 0.306140 Eh
Thermal correction to Enthalpy 0.307084 Eh
Thermal correction to Gibbs Free Energy 0.245776 Eh
Sum of electronic and zero-point Energies -543.442679 Eh
Sum of electronic and thermal Energies -543.427538 Eh
Sum of electronic and thermal Enthalpies -543.426594 Eh
Sum of electronic and thermal Free Energies -543.487902 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2008 -0.6585 0.4467 0.8206

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.1360 -79.0591 -82.1941 0.7890 3.4883 -1.9631

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