GENERAL INFO

Title: 000066396
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39554
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: -1000.81458371 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8692 2.7272 0.8374 3.4107

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.2258 -128.5725 -136.9631 8.5936 -6.8347 0.8049

JOB |

Energies

Energy Value Units
SCF Done: -1000.81457985 Eh
Zero-point correction 0.391049 Eh
Thermal correction to Energy 0.412633 Eh
Thermal correction to Enthalpy 0.413577 Eh
Thermal correction to Gibbs Free Energy 0.342554 Eh
Sum of electronic and zero-point Energies -1000.423531 Eh
Sum of electronic and thermal Energies -1000.401947 Eh
Sum of electronic and thermal Enthalpies -1000.401003 Eh
Sum of electronic and thermal Free Energies -1000.472026 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8464 -2.7440 0.8323 3.4105

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.4966 -127.9160 -136.7386 8.8379 6.7791 -0.8476

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