GENERAL INFO

Title: 000169864
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102664
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: -543.676868140 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5384 -0.4743 0.6448 1.7342

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.2942 -78.3262 -80.5638 -3.1299 1.3497 2.2309

JOB |

Energies

Energy Value Units
SCF Done: -543.676860377 Eh
Zero-point correction 0.289600 Eh
Thermal correction to Energy 0.304433 Eh
Thermal correction to Enthalpy 0.305378 Eh
Thermal correction to Gibbs Free Energy 0.248975 Eh
Sum of electronic and zero-point Energies -543.387260 Eh
Sum of electronic and thermal Energies -543.372427 Eh
Sum of electronic and thermal Enthalpies -543.371483 Eh
Sum of electronic and thermal Free Energies -543.427886 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5382 0.5290 0.6014 1.7342

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.0914 -78.7800 -80.0495 -3.2477 -0.9072 -2.3912

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