GENERAL INFO

Title: 000116458
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89839
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: -766.730729472 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6516 -2.9933 1.7946 3.8611

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.4956 -97.9314 -92.0549 -4.7002 -4.6562 2.3848

JOB |

Energies

Energy Value Units
SCF Done: -766.730732971 Eh
Zero-point correction 0.256874 Eh
Thermal correction to Energy 0.274645 Eh
Thermal correction to Enthalpy 0.275589 Eh
Thermal correction to Gibbs Free Energy 0.209453 Eh
Sum of electronic and zero-point Energies -766.473859 Eh
Sum of electronic and thermal Energies -766.456088 Eh
Sum of electronic and thermal Enthalpies -766.455144 Eh
Sum of electronic and thermal Free Energies -766.521280 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3204 -3.0221 2.0077 3.8610

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.5218 -96.3908 -92.5232 -4.5957 -4.0907 3.1905

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