GENERAL INFO

Title: 000180501
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109457
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: -617.691736309 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9428 -0.6467 -1.5837 1.9532

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.4381 -85.6885 -86.8755 5.2026 -0.1521 -10.7312

JOB |

Energies

Energy Value Units
SCF Done: -617.691760019 Eh
Zero-point correction 0.273680 Eh
Thermal correction to Energy 0.288921 Eh
Thermal correction to Enthalpy 0.289865 Eh
Thermal correction to Gibbs Free Energy 0.229429 Eh
Sum of electronic and zero-point Energies -617.418080 Eh
Sum of electronic and thermal Energies -617.402839 Eh
Sum of electronic and thermal Enthalpies -617.401895 Eh
Sum of electronic and thermal Free Energies -617.462331 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5741 -1.0152 -1.5668 1.9532

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.9043 -89.5289 -87.3246 2.4159 -5.2243 -9.2214

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