GENERAL INFO

Title: 000262810
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168157
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H20O3
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: -693.997795053 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8829 0.4647 -2.7981 3.4045

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.5247 -86.4940 -92.7954 7.1566 0.4106 0.1723

JOB |

Energies

Energy Value Units
SCF Done: -693.997825219 Eh
Zero-point correction 0.296713 Eh
Thermal correction to Energy 0.314268 Eh
Thermal correction to Enthalpy 0.315212 Eh
Thermal correction to Gibbs Free Energy 0.249541 Eh
Sum of electronic and zero-point Energies -693.701112 Eh
Sum of electronic and thermal Energies -693.683557 Eh
Sum of electronic and thermal Enthalpies -693.682613 Eh
Sum of electronic and thermal Free Energies -693.748284 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0136 1.3985 2.3622 3.4045

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.2316 -89.0033 -92.0916 -7.0209 3.9306 -2.1479

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