GENERAL INFO

Title: 000060542
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45502
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 28 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: -928.056791818 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5973 4.4859 -0.5465 6.4465

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.4973 -126.9958 -136.3303 1.3510 -1.1419 0.4100

JOB |

Energies

Energy Value Units
SCF Done: -928.056783767 Eh
Zero-point correction 0.424707 Eh
Thermal correction to Energy 0.449984 Eh
Thermal correction to Enthalpy 0.450928 Eh
Thermal correction to Gibbs Free Energy 0.369968 Eh
Sum of electronic and zero-point Energies -927.632077 Eh
Sum of electronic and thermal Energies -927.606800 Eh
Sum of electronic and thermal Enthalpies -927.605856 Eh
Sum of electronic and thermal Free Energies -927.686815 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1475 4.9284 0.2546 6.4464

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.5974 -126.8693 -136.3032 0.6446 -0.9274 -1.1168

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