GENERAL INFO

Title: 000294491
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186266
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H24O7
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: -1301.34213158 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7540 -1.3307 -4.3537 5.9006

Quadrupole moment

XX YY ZZ XY XZ YZ
-192.8627 -148.6596 -170.2720 6.0393 -9.9640 -3.7270

JOB |

Energies

Energy Value Units
SCF Done: -1301.34197860 Eh
Zero-point correction 0.407240 Eh
Thermal correction to Energy 0.431965 Eh
Thermal correction to Enthalpy 0.432909 Eh
Thermal correction to Gibbs Free Energy 0.354939 Eh
Sum of electronic and zero-point Energies -1300.934739 Eh
Sum of electronic and thermal Energies -1300.910013 Eh
Sum of electronic and thermal Enthalpies -1300.909069 Eh
Sum of electronic and thermal Free Energies -1300.987040 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8557 2.0152 -3.9854 5.9001

Quadrupole moment

XX YY ZZ XY XZ YZ
-193.5383 -150.4291 -167.9675 2.9270 10.7845 7.4735

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