GENERAL INFO

Title: 000072391
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45895
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 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: -1034.31507414 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7902 -0.0291 -0.3043 1.8161

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.3600 -122.4910 -132.3616 -2.2788 -2.3966 -2.7975

JOB |

Energies

Energy Value Units
SCF Done: -1034.31508816 Eh
Zero-point correction 0.320129 Eh
Thermal correction to Energy 0.340350 Eh
Thermal correction to Enthalpy 0.341295 Eh
Thermal correction to Gibbs Free Energy 0.269594 Eh
Sum of electronic and zero-point Energies -1033.994959 Eh
Sum of electronic and thermal Energies -1033.974738 Eh
Sum of electronic and thermal Enthalpies -1033.973794 Eh
Sum of electronic and thermal Free Energies -1034.045494 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7875 0.1383 -0.2934 1.8167

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.9043 -122.4201 -132.8755 -3.1067 -2.4196 -2.0242

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