GENERAL INFO

Title: 000278224
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177115
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H20O
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: -543.765624314 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9273 1.1581 -1.7412 3.5975

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.9181 -78.6719 -81.7702 -3.0286 6.1694 1.4943

JOB |

Energies

Energy Value Units
SCF Done: -543.765630264 Eh
Zero-point correction 0.294761 Eh
Thermal correction to Energy 0.307496 Eh
Thermal correction to Enthalpy 0.308440 Eh
Thermal correction to Gibbs Free Energy 0.257245 Eh
Sum of electronic and zero-point Energies -543.470870 Eh
Sum of electronic and thermal Energies -543.458134 Eh
Sum of electronic and thermal Enthalpies -543.457190 Eh
Sum of electronic and thermal Free Energies -543.508385 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9475 -1.0635 1.7668 3.5973

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.1282 -78.4350 -81.9755 2.5450 -6.4249 1.3126

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