GENERAL INFO

Title: 000296982
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189334
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: -919.012705231 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7766 0.2769 2.4960 2.6286

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.8779 -104.8551 -123.8631 -3.0329 2.6746 1.0914

JOB |

Energies

Energy Value Units
SCF Done: -919.012698241 Eh
Zero-point correction 0.282845 Eh
Thermal correction to Energy 0.300595 Eh
Thermal correction to Enthalpy 0.301539 Eh
Thermal correction to Gibbs Free Energy 0.235680 Eh
Sum of electronic and zero-point Energies -918.729854 Eh
Sum of electronic and thermal Energies -918.712103 Eh
Sum of electronic and thermal Enthalpies -918.711159 Eh
Sum of electronic and thermal Free Energies -918.777018 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7760 0.8315 2.3701 2.6288

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.3762 -105.3892 -123.7637 -1.8050 3.0797 -2.5565

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