GENERAL INFO

Title: 000124314
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90913
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 22 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: -1112.87122134 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6989 4.0355 -1.2383 5.6125

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.0696 -133.9738 -154.3304 -27.5557 1.1706 3.2263

JOB |

Energies

Energy Value Units
SCF Done: -1112.87120423 Eh
Zero-point correction 0.374266 Eh
Thermal correction to Energy 0.399112 Eh
Thermal correction to Enthalpy 0.400056 Eh
Thermal correction to Gibbs Free Energy 0.316617 Eh
Sum of electronic and zero-point Energies -1112.496938 Eh
Sum of electronic and thermal Energies -1112.472093 Eh
Sum of electronic and thermal Enthalpies -1112.471149 Eh
Sum of electronic and thermal Free Energies -1112.554588 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6656 4.0137 1.3985 5.6127

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.9482 -134.9329 -154.0414 26.2968 3.8629 -0.4483

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