GENERAL INFO

Title: 000104310
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83156
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 16 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: -766.788868434 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9389 -1.8773 -0.7285 2.2219

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.6630 -85.6188 -98.9782 6.7611 9.7847 1.3669

JOB |

Energies

Energy Value Units
SCF Done: -766.788867387 Eh
Zero-point correction 0.257205 Eh
Thermal correction to Energy 0.273952 Eh
Thermal correction to Enthalpy 0.274896 Eh
Thermal correction to Gibbs Free Energy 0.210005 Eh
Sum of electronic and zero-point Energies -766.531662 Eh
Sum of electronic and thermal Energies -766.514915 Eh
Sum of electronic and thermal Enthalpies -766.513971 Eh
Sum of electronic and thermal Free Energies -766.578862 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9755 -1.8254 -0.8082 2.2219

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.0585 -85.0689 -99.1992 6.9538 9.8027 1.9985

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