GENERAL INFO

Title: 000010166
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7812
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 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: -919.009838709 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0862 -0.5153 1.1699 1.6775

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.1269 -120.1835 -117.7240 0.8524 6.6016 -6.0058

JOB |

Energies

Energy Value Units
SCF Done: -919.009825214 Eh
Zero-point correction 0.282570 Eh
Thermal correction to Energy 0.300753 Eh
Thermal correction to Enthalpy 0.301697 Eh
Thermal correction to Gibbs Free Energy 0.237137 Eh
Sum of electronic and zero-point Energies -918.727255 Eh
Sum of electronic and thermal Energies -918.709072 Eh
Sum of electronic and thermal Enthalpies -918.708128 Eh
Sum of electronic and thermal Free Energies -918.772689 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0888 -0.5616 1.1462 1.6777

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.0397 -119.7002 -118.3300 0.6565 6.6816 -5.9809

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