GENERAL INFO

Title: 000175300
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107167
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 22 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: -544.894587566 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9684 0.0413 0.3949 2.0081

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.9941 -79.8472 -78.2374 -1.3333 -2.2336 1.5411

JOB |

Energies

Energy Value Units
SCF Done: -544.894589495 Eh
Zero-point correction 0.310080 Eh
Thermal correction to Energy 0.327259 Eh
Thermal correction to Enthalpy 0.328203 Eh
Thermal correction to Gibbs Free Energy 0.262423 Eh
Sum of electronic and zero-point Energies -544.584509 Eh
Sum of electronic and thermal Energies -544.567331 Eh
Sum of electronic and thermal Enthalpies -544.566386 Eh
Sum of electronic and thermal Free Energies -544.632166 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9659 0.1924 -0.3618 2.0082

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.6458 -78.8533 -79.2994 2.3833 -1.7066 -1.6944

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