GENERAL INFO

Title: 000077090
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48332
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 24 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: -1000.87505414 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0314 1.2281 -3.0746 5.2167

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.5318 -137.7553 -136.1562 4.3972 -16.7795 2.3218

JOB |

Energies

Energy Value Units
SCF Done: -1000.87499493 Eh
Zero-point correction 0.389343 Eh
Thermal correction to Energy 0.411990 Eh
Thermal correction to Enthalpy 0.412935 Eh
Thermal correction to Gibbs Free Energy 0.335210 Eh
Sum of electronic and zero-point Energies -1000.485652 Eh
Sum of electronic and thermal Energies -1000.463004 Eh
Sum of electronic and thermal Enthalpies -1000.462060 Eh
Sum of electronic and thermal Free Energies -1000.539785 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9798 -3.3212 0.5928 5.2173

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.4778 -137.4259 -136.8511 18.0163 -1.2790 2.6969

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