GENERAL INFO

Title: 000188341
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117882
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 22 O 5
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: -1264.13213078 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5787 -1.0179 0.1425 6.6585

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.9225 -164.5486 -166.9128 -13.7701 1.4729 3.0378

JOB |

Energies

Energy Value Units
SCF Done: -1264.13205767 Eh
Zero-point correction 0.390386 Eh
Thermal correction to Energy 0.416985 Eh
Thermal correction to Enthalpy 0.417929 Eh
Thermal correction to Gibbs Free Energy 0.332842 Eh
Sum of electronic and zero-point Energies -1263.741672 Eh
Sum of electronic and thermal Energies -1263.715073 Eh
Sum of electronic and thermal Enthalpies -1263.714129 Eh
Sum of electronic and thermal Free Energies -1263.799215 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5527 1.1633 0.2120 6.6585

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.5805 -165.3740 -166.6159 13.9507 -2.4344 2.4039

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