GENERAL INFO

Title: 000281960
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191619
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H18O3
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: -692.862558580 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2370 1.8310 -0.1417 1.8517

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.3420 -108.1041 -84.7964 15.6446 3.2172 -0.2597

JOB |

Energies

Energy Value Units
SCF Done: -692.862486249 Eh
Zero-point correction 0.276255 Eh
Thermal correction to Energy 0.291324 Eh
Thermal correction to Enthalpy 0.292268 Eh
Thermal correction to Gibbs Free Energy 0.233352 Eh
Sum of electronic and zero-point Energies -692.586231 Eh
Sum of electronic and thermal Energies -692.571162 Eh
Sum of electronic and thermal Enthalpies -692.570218 Eh
Sum of electronic and thermal Free Energies -692.629134 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4752 -1.7813 0.1779 1.8522

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.5116 -104.4363 -85.5960 -17.7606 -2.9880 -1.0249

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