GENERAL INFO

Title: 000133221
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68490
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 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: -1074.87030943 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1042 -1.7468 -0.1614 4.4633

Quadrupole moment

XX YY ZZ XY XZ YZ
-189.2746 -142.4311 -139.3512 17.4580 -1.1907 1.0442

JOB |

Energies

Energy Value Units
SCF Done: -1074.87024723 Eh
Zero-point correction 0.374003 Eh
Thermal correction to Energy 0.394626 Eh
Thermal correction to Enthalpy 0.395570 Eh
Thermal correction to Gibbs Free Energy 0.326262 Eh
Sum of electronic and zero-point Energies -1074.496244 Eh
Sum of electronic and thermal Energies -1074.475621 Eh
Sum of electronic and thermal Enthalpies -1074.474677 Eh
Sum of electronic and thermal Free Energies -1074.543985 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1098 -1.7389 0.1133 4.4640

Quadrupole moment

XX YY ZZ XY XZ YZ
-189.6032 -142.4514 -139.5564 -17.3594 -2.9039 -1.4741

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