GENERAL INFO

Title: 000082020
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52592
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 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: -844.125327089 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5266 -0.0059 -1.4213 1.5157

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.6455 -112.4453 -109.0151 8.4792 -0.8752 5.3042

JOB |

Energies

Energy Value Units
SCF Done: -844.125331850 Eh
Zero-point correction 0.288908 Eh
Thermal correction to Energy 0.308821 Eh
Thermal correction to Enthalpy 0.309765 Eh
Thermal correction to Gibbs Free Energy 0.238777 Eh
Sum of electronic and zero-point Energies -843.836424 Eh
Sum of electronic and thermal Energies -843.816511 Eh
Sum of electronic and thermal Enthalpies -843.815567 Eh
Sum of electronic and thermal Free Energies -843.886555 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5047 -0.1616 -1.4195 1.5152

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.5227 -108.0375 -110.5112 11.5919 -3.7118 5.0000

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