GENERAL INFO

Title: 000104254
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83179
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 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: -505.704531943 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3011 -0.4125 -2.6755 2.7238

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.5590 -73.8405 -80.4697 -1.0645 -4.1797 1.0702

JOB |

Energies

Energy Value Units
SCF Done: -505.704477214 Eh
Zero-point correction 0.285398 Eh
Thermal correction to Energy 0.299084 Eh
Thermal correction to Enthalpy 0.300028 Eh
Thermal correction to Gibbs Free Energy 0.246708 Eh
Sum of electronic and zero-point Energies -505.419079 Eh
Sum of electronic and thermal Energies -505.405393 Eh
Sum of electronic and thermal Enthalpies -505.404449 Eh
Sum of electronic and thermal Free Energies -505.457769 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2590 -0.4226 2.6783 2.7238

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.4030 -73.9120 -80.6774 1.0987 -4.1469 -0.8957

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