GENERAL INFO

Title: 000065108
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38657
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 18 O 4
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: -767.934522743 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0130 5.2369 -0.0299 5.2370

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.5283 -116.1794 -93.0358 0.0955 -1.3495 0.1346

JOB |

Energies

Energy Value Units
SCF Done: -767.934501623 Eh
Zero-point correction 0.279272 Eh
Thermal correction to Energy 0.298211 Eh
Thermal correction to Enthalpy 0.299155 Eh
Thermal correction to Gibbs Free Energy 0.228775 Eh
Sum of electronic and zero-point Energies -767.655230 Eh
Sum of electronic and thermal Energies -767.636291 Eh
Sum of electronic and thermal Enthalpies -767.635347 Eh
Sum of electronic and thermal Free Energies -767.705727 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0002 -5.2369 0.0064 5.2369

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.4367 -120.1163 -93.1266 -0.0038 0.1606 0.0171

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