GENERAL INFO

Title: 000121675
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92353
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 18 O 2
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: -579.648500707 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1567 2.1748 1.3100 3.3313

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.2988 -80.5771 -81.1115 10.0147 3.7450 -2.1613

JOB |

Energies

Energy Value Units
SCF Done: -579.648531602 Eh
Zero-point correction 0.267587 Eh
Thermal correction to Energy 0.281893 Eh
Thermal correction to Enthalpy 0.282837 Eh
Thermal correction to Gibbs Free Energy 0.226505 Eh
Sum of electronic and zero-point Energies -579.380945 Eh
Sum of electronic and thermal Energies -579.366638 Eh
Sum of electronic and thermal Enthalpies -579.365694 Eh
Sum of electronic and thermal Free Energies -579.422027 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1805 2.5004 -0.3055 3.3317

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.4213 -82.0300 -79.4457 -10.7623 -0.6161 0.9910

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