GENERAL INFO

Title: 000263340
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167722
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H22O4
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: -1074.85121062 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0003 0.0001 -0.4140 0.4140

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.6044 -134.9306 -125.6845 0.5950 -0.0002 0.0007

JOB |

Energies

Energy Value Units
SCF Done: -1074.85132866 Eh
Zero-point correction 0.369848 Eh
Thermal correction to Energy 0.394845 Eh
Thermal correction to Enthalpy 0.395789 Eh
Thermal correction to Gibbs Free Energy 0.312264 Eh
Sum of electronic and zero-point Energies -1074.481480 Eh
Sum of electronic and thermal Energies -1074.456484 Eh
Sum of electronic and thermal Enthalpies -1074.455540 Eh
Sum of electronic and thermal Free Energies -1074.539064 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0003 -0.4137 0.0009 0.4137

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.5520 -125.6752 -134.9779 0.0002 0.0302 -0.0144

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