GENERAL INFO

Title: 000272779
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170978
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H22O2
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: -658.155193020 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2947 3.2915 0.9578 5.4951

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.6804 -94.1344 -90.0901 11.5071 3.1770 -1.4840

JOB |

Energies

Energy Value Units
SCF Done: -658.155123369 Eh
Zero-point correction 0.327012 Eh
Thermal correction to Energy 0.342020 Eh
Thermal correction to Enthalpy 0.342965 Eh
Thermal correction to Gibbs Free Energy 0.286806 Eh
Sum of electronic and zero-point Energies -657.828111 Eh
Sum of electronic and thermal Energies -657.813103 Eh
Sum of electronic and thermal Enthalpies -657.812159 Eh
Sum of electronic and thermal Free Energies -657.868318 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2629 3.3575 0.8671 5.4952

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.0438 -94.5395 -90.0654 12.0396 3.0605 -1.5376

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