GENERAL INFO

Title: 000163617
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100944
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 18 O 1
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: -542.529026244 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1260 1.2474 0.8243 1.5004

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.2021 -80.1303 -78.3564 -4.4285 -0.5115 -0.8472

JOB |

Energies

Energy Value Units
SCF Done: -542.529054658 Eh
Zero-point correction 0.272980 Eh
Thermal correction to Energy 0.284758 Eh
Thermal correction to Enthalpy 0.285702 Eh
Thermal correction to Gibbs Free Energy 0.235372 Eh
Sum of electronic and zero-point Energies -542.256075 Eh
Sum of electronic and thermal Energies -542.244296 Eh
Sum of electronic and thermal Enthalpies -542.243352 Eh
Sum of electronic and thermal Free Energies -542.293682 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1383 -1.2736 -0.7813 1.5005

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.2304 -80.1784 -78.3154 4.4407 0.3785 -0.7588

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