GENERAL INFO

Title: 000166259
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103674
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: -617.649080082 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0070 1.0595 -1.4332 2.0471

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.2077 -79.3577 -88.2205 1.9861 -4.2968 0.9176

JOB |

Energies

Energy Value Units
SCF Done: -617.649039501 Eh
Zero-point correction 0.271609 Eh
Thermal correction to Energy 0.286114 Eh
Thermal correction to Enthalpy 0.287058 Eh
Thermal correction to Gibbs Free Energy 0.230971 Eh
Sum of electronic and zero-point Energies -617.377430 Eh
Sum of electronic and thermal Energies -617.362926 Eh
Sum of electronic and thermal Enthalpies -617.361982 Eh
Sum of electronic and thermal Free Energies -617.418069 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9300 -1.1417 -1.4217 2.0469

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.8131 -79.9174 -88.1035 2.0835 4.0059 -1.4534

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