GENERAL INFO

Title: 000178827
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104339
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: -766.759656905 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1501 5.9219 0.3294 6.3088

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.1942 -101.8690 -95.8749 10.5794 1.9632 2.0009

JOB |

Energies

Energy Value Units
SCF Done: -766.759638846 Eh
Zero-point correction 0.257196 Eh
Thermal correction to Energy 0.274549 Eh
Thermal correction to Enthalpy 0.275493 Eh
Thermal correction to Gibbs Free Energy 0.212345 Eh
Sum of electronic and zero-point Energies -766.502443 Eh
Sum of electronic and thermal Energies -766.485090 Eh
Sum of electronic and thermal Enthalpies -766.484146 Eh
Sum of electronic and thermal Free Energies -766.547294 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4675 -5.8060 -0.0562 6.3089

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.2684 -102.8643 -96.1412 -9.1771 -0.3826 0.5688

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