GENERAL INFO

Title: 000143803
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77673
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 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: -617.673344362 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2360 2.7976 0.3260 3.0758

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.2417 -82.2883 -88.4291 9.2321 1.1914 0.6515

JOB |

Energies

Energy Value Units
SCF Done: -617.673404460 Eh
Zero-point correction 0.273701 Eh
Thermal correction to Energy 0.288949 Eh
Thermal correction to Enthalpy 0.289894 Eh
Thermal correction to Gibbs Free Energy 0.229033 Eh
Sum of electronic and zero-point Energies -617.399703 Eh
Sum of electronic and thermal Energies -617.384455 Eh
Sum of electronic and thermal Enthalpies -617.383511 Eh
Sum of electronic and thermal Free Energies -617.444372 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2560 2.8078 0.0075 3.0759

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.8402 -82.4303 -88.4973 8.4372 0.1824 0.0453

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