GENERAL INFO

Title: 000001421
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/936
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 24 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: -1227.29232383 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0255 -9.3089 0.6319 9.8086

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.5574 -179.7377 -157.9279 13.3981 -4.7709 6.7325

JOB |

Energies

Energy Value Units
SCF Done: -1227.29233034 Eh
Zero-point correction 0.408247 Eh
Thermal correction to Energy 0.434457 Eh
Thermal correction to Enthalpy 0.435401 Eh
Thermal correction to Gibbs Free Energy 0.352255 Eh
Sum of electronic and zero-point Energies -1226.884084 Eh
Sum of electronic and thermal Energies -1226.857873 Eh
Sum of electronic and thermal Enthalpies -1226.856929 Eh
Sum of electronic and thermal Free Energies -1226.940075 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0327 -9.3172 -0.4460 9.8085

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.0841 -180.7447 -157.4473 -14.1672 -4.9644 -5.3952

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