GENERAL INFO

Title: 000036548
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23760
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: -1074.86273148 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7168 -0.2183 1.5043 2.2930

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.2666 -135.9990 -134.2029 -6.6090 0.4137 -1.0689

JOB |

Energies

Energy Value Units
SCF Done: -1074.86274989 Eh
Zero-point correction 0.370523 Eh
Thermal correction to Energy 0.394179 Eh
Thermal correction to Enthalpy 0.395123 Eh
Thermal correction to Gibbs Free Energy 0.315715 Eh
Sum of electronic and zero-point Energies -1074.492227 Eh
Sum of electronic and thermal Energies -1074.468571 Eh
Sum of electronic and thermal Enthalpies -1074.467627 Eh
Sum of electronic and thermal Free Energies -1074.547035 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8518 1.2511 -0.5151 2.2934

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.2558 -134.7970 -135.7709 2.9275 6.1074 -0.7395

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