GENERAL INFO

Title: 000263196
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167838
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H24O3
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: -696.354335607 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0062 3.4588 0.1172 3.4608

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.2563 -92.6280 -93.4101 0.3146 -7.6690 -0.0939

JOB |

Energies

Energy Value Units
SCF Done: -696.354362059 Eh
Zero-point correction 0.341570 Eh
Thermal correction to Energy 0.361115 Eh
Thermal correction to Enthalpy 0.362059 Eh
Thermal correction to Gibbs Free Energy 0.289899 Eh
Sum of electronic and zero-point Energies -696.012792 Eh
Sum of electronic and thermal Energies -695.993247 Eh
Sum of electronic and thermal Enthalpies -695.992303 Eh
Sum of electronic and thermal Free Energies -696.064463 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0225 0.5405 -3.4183 3.4609

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.6708 -92.0692 -95.5067 -8.8176 -1.4236 0.5401

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