GENERAL INFO

Title: 000141953
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72968
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 24 O 2
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: -925.702969604 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2455 0.8281 -2.2822 3.3070

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.7547 -121.8059 -137.1778 -4.7920 -6.0184 -1.4294

JOB |

Energies

Energy Value Units
SCF Done: -925.703030067 Eh
Zero-point correction 0.384917 Eh
Thermal correction to Energy 0.407613 Eh
Thermal correction to Enthalpy 0.408557 Eh
Thermal correction to Gibbs Free Energy 0.329527 Eh
Sum of electronic and zero-point Energies -925.318113 Eh
Sum of electronic and thermal Energies -925.295417 Eh
Sum of electronic and thermal Enthalpies -925.294473 Eh
Sum of electronic and thermal Free Energies -925.373503 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2280 -1.2518 2.0994 3.3073

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.4189 -122.0508 -137.2865 2.9461 6.8673 1.7048

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