GENERAL INFO

Title: 000255176
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156733
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H22O3
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: -999.720353149 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0072 -5.7784 0.0053 5.7784

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.1070 -145.2082 -139.0676 -0.0699 -2.3263 0.0089

JOB |

Energies

Energy Value Units
SCF Done: -999.720366543 Eh
Zero-point correction 0.366145 Eh
Thermal correction to Energy 0.389268 Eh
Thermal correction to Enthalpy 0.390212 Eh
Thermal correction to Gibbs Free Energy 0.310120 Eh
Sum of electronic and zero-point Energies -999.354221 Eh
Sum of electronic and thermal Energies -999.331098 Eh
Sum of electronic and thermal Enthalpies -999.330154 Eh
Sum of electronic and thermal Free Energies -999.410247 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0017 -5.7784 -0.0029 5.7784

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.0578 -147.4771 -139.1170 0.0018 -1.7607 -0.0009

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