GENERAL INFO

Title: 000165001
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104042
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 22 O 6
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: -1225.07300593 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4658 4.5710 0.7894 4.6620

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.4581 -156.9153 -146.4917 20.9931 4.9641 -2.0813

JOB |

Energies

Energy Value Units
SCF Done: -1225.07300014 Eh
Zero-point correction 0.380844 Eh
Thermal correction to Energy 0.404162 Eh
Thermal correction to Enthalpy 0.405106 Eh
Thermal correction to Gibbs Free Energy 0.331116 Eh
Sum of electronic and zero-point Energies -1224.692156 Eh
Sum of electronic and thermal Energies -1224.668838 Eh
Sum of electronic and thermal Enthalpies -1224.667894 Eh
Sum of electronic and thermal Free Energies -1224.741884 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4508 -4.5777 0.7594 4.6621

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.4111 -157.5369 -146.4144 21.4365 -4.8744 1.9403

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