GENERAL INFO

Title: 000299480
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188026
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H22O2
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: -582.033254341 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3196 -0.3755 1.2594 1.3525

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.3142 -78.4177 -88.5695 -0.6813 1.0901 0.8515

JOB |

Energies

Energy Value Units
SCF Done: -582.033108210 Eh
Zero-point correction 0.309758 Eh
Thermal correction to Energy 0.325665 Eh
Thermal correction to Enthalpy 0.326609 Eh
Thermal correction to Gibbs Free Energy 0.269634 Eh
Sum of electronic and zero-point Energies -581.723350 Eh
Sum of electronic and thermal Energies -581.707443 Eh
Sum of electronic and thermal Enthalpies -581.706499 Eh
Sum of electronic and thermal Free Energies -581.763474 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3100 -0.5252 -1.2084 1.3535

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.1725 -78.9371 -88.1737 1.1532 1.0797 -1.8857

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