GENERAL INFO

Title: 000085831
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53999
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 20 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: -656.937667168 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9559 1.9006 -0.5317 2.7786

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.6995 -91.8600 -93.0351 3.3950 -2.8396 1.8390

JOB |

Energies

Energy Value Units
SCF Done: -656.937656500 Eh
Zero-point correction 0.299777 Eh
Thermal correction to Energy 0.316611 Eh
Thermal correction to Enthalpy 0.317555 Eh
Thermal correction to Gibbs Free Energy 0.255364 Eh
Sum of electronic and zero-point Energies -656.637879 Eh
Sum of electronic and thermal Energies -656.621046 Eh
Sum of electronic and thermal Enthalpies -656.620102 Eh
Sum of electronic and thermal Free Energies -656.682292 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9751 1.8607 0.5976 2.7786

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.6891 -91.6631 -93.2176 -3.4056 -2.9367 -1.8536

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