GENERAL INFO

Title: 000187348
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111690
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: -766.782956840 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6653 1.7506 0.7459 2.0159

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.6771 -91.2880 -101.7829 2.5743 -5.5493 -0.4625

JOB |

Energies

Energy Value Units
SCF Done: -766.782964835 Eh
Zero-point correction 0.258775 Eh
Thermal correction to Energy 0.274846 Eh
Thermal correction to Enthalpy 0.275791 Eh
Thermal correction to Gibbs Free Energy 0.216870 Eh
Sum of electronic and zero-point Energies -766.524190 Eh
Sum of electronic and thermal Energies -766.508118 Eh
Sum of electronic and thermal Enthalpies -766.507174 Eh
Sum of electronic and thermal Free Energies -766.566095 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6641 1.8200 0.5556 2.0155

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.6121 -91.6653 -101.4748 2.1673 -5.8632 -1.5441

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