GENERAL INFO

Title: 000225199
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134828
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H16O4
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: -918.985858836 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1033 0.7776 0.4235 4.1977

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.2360 -114.1844 -111.7375 12.4501 -7.4547 -0.6633

JOB |

Energies

Energy Value Units
SCF Done: -918.985839415 Eh
Zero-point correction 0.283654 Eh
Thermal correction to Energy 0.301444 Eh
Thermal correction to Enthalpy 0.302388 Eh
Thermal correction to Gibbs Free Energy 0.235698 Eh
Sum of electronic and zero-point Energies -918.702186 Eh
Sum of electronic and thermal Energies -918.684396 Eh
Sum of electronic and thermal Enthalpies -918.683451 Eh
Sum of electronic and thermal Free Energies -918.750141 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0361 1.0829 -0.4071 4.1986

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.2990 -115.4312 -114.2798 9.5683 -5.7222 2.0314

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