GENERAL INFO

Title: 000228279
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142477
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: -999.706765812 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8406 0.7256 0.0809 1.1134

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.0235 -136.0752 -129.8183 -2.3038 6.6930 -5.6409

JOB |

Energies

Energy Value Units
SCF Done: -999.706732211 Eh
Zero-point correction 0.369917 Eh
Thermal correction to Energy 0.391563 Eh
Thermal correction to Enthalpy 0.392507 Eh
Thermal correction to Gibbs Free Energy 0.317613 Eh
Sum of electronic and zero-point Energies -999.336815 Eh
Sum of electronic and thermal Energies -999.315170 Eh
Sum of electronic and thermal Enthalpies -999.314225 Eh
Sum of electronic and thermal Free Energies -999.389119 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6609 0.8910 -0.0938 1.1133

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.6455 -136.1035 -130.1345 -0.7442 7.7202 4.1499

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