GENERAL INFO

Title: 000223404
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131845
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H22O2
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: -924.555651817 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3184 -2.9364 0.0173 3.2188

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.2278 -115.8658 -132.3269 7.5712 -17.3757 7.9890

JOB |

Energies

Energy Value Units
SCF Done: -924.555677764 Eh
Zero-point correction 0.363001 Eh
Thermal correction to Energy 0.384146 Eh
Thermal correction to Enthalpy 0.385090 Eh
Thermal correction to Gibbs Free Energy 0.307777 Eh
Sum of electronic and zero-point Energies -924.192677 Eh
Sum of electronic and thermal Energies -924.171532 Eh
Sum of electronic and thermal Enthalpies -924.170588 Eh
Sum of electronic and thermal Free Energies -924.247901 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0375 3.2180 -0.0256 3.2183

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.3250 -112.4360 -139.6449 0.2203 17.7320 -0.1217

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