GENERAL INFO

Title: 000146797
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78443
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: -1000.88346082 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5050 -5.6979 -0.0040 5.7203

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.3438 -149.9714 -139.1540 7.7506 0.0448 -0.0215

JOB |

Energies

Energy Value Units
SCF Done: -1000.88344882 Eh
Zero-point correction 0.391318 Eh
Thermal correction to Energy 0.412280 Eh
Thermal correction to Enthalpy 0.413224 Eh
Thermal correction to Gibbs Free Energy 0.342225 Eh
Sum of electronic and zero-point Energies -1000.492131 Eh
Sum of electronic and thermal Energies -1000.471169 Eh
Sum of electronic and thermal Enthalpies -1000.470225 Eh
Sum of electronic and thermal Free Energies -1000.541224 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4234 -5.7046 -0.0017 5.7203

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.3763 -149.6901 -139.1537 -9.5736 0.0078 0.0084

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