GENERAL INFO

Title: 000019592
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15444
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 22 O 3
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: -999.697058299 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2299 2.2514 0.8905 2.7156

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.4217 -136.6948 -131.3000 18.9686 7.5802 -4.5462

JOB |

Energies

Energy Value Units
SCF Done: -999.697061707 Eh
Zero-point correction 0.368650 Eh
Thermal correction to Energy 0.390006 Eh
Thermal correction to Enthalpy 0.390950 Eh
Thermal correction to Gibbs Free Energy 0.315678 Eh
Sum of electronic and zero-point Energies -999.328412 Eh
Sum of electronic and thermal Energies -999.307056 Eh
Sum of electronic and thermal Enthalpies -999.306112 Eh
Sum of electronic and thermal Free Energies -999.381384 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1764 2.2123 1.0466 2.7154

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.3014 -136.8559 -131.9904 17.9142 8.5268 -5.1177

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