GENERAL INFO

Title: 000151670
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99270
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: -1264.13538073 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0734 -1.5641 -2.8639 6.0322

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.9116 -154.1199 -154.6176 -6.0316 1.4168 -5.0523

JOB |

Energies

Energy Value Units
SCF Done: -1264.13535606 Eh
Zero-point correction 0.392673 Eh
Thermal correction to Energy 0.418776 Eh
Thermal correction to Enthalpy 0.419720 Eh
Thermal correction to Gibbs Free Energy 0.333133 Eh
Sum of electronic and zero-point Energies -1263.742683 Eh
Sum of electronic and thermal Energies -1263.716580 Eh
Sum of electronic and thermal Enthalpies -1263.715636 Eh
Sum of electronic and thermal Free Energies -1263.802224 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9733 1.5381 -3.0480 6.0323

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.9209 -154.6022 -154.2118 -5.8646 -0.9450 4.7415

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