GENERAL INFO

Title: 000270419
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173004
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: -999.640510337 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0913 2.7007 -4.0428 7.0398

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.1169 -136.8502 -138.4615 -4.9636 10.4507 -1.9815

JOB |

Energies

Energy Value Units
SCF Done: -999.640470069 Eh
Zero-point correction 0.364345 Eh
Thermal correction to Energy 0.387756 Eh
Thermal correction to Enthalpy 0.388701 Eh
Thermal correction to Gibbs Free Energy 0.309944 Eh
Sum of electronic and zero-point Energies -999.276125 Eh
Sum of electronic and thermal Energies -999.252714 Eh
Sum of electronic and thermal Enthalpies -999.251769 Eh
Sum of electronic and thermal Free Energies -999.330526 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6383 -2.2155 -3.5884 7.0409

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.0351 -137.7075 -140.1357 -1.9011 -8.7401 0.1439

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