GENERAL INFO

Title: 000183543
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113296
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: -928.115257402 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2037 -1.0476 -0.4107 1.1436

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.7392 -126.6725 -136.7242 4.7201 -0.1604 2.7582

JOB |

Energies

Energy Value Units
SCF Done: -928.115214466 Eh
Zero-point correction 0.430142 Eh
Thermal correction to Energy 0.452649 Eh
Thermal correction to Enthalpy 0.453593 Eh
Thermal correction to Gibbs Free Energy 0.379001 Eh
Sum of electronic and zero-point Energies -927.685072 Eh
Sum of electronic and thermal Energies -927.662566 Eh
Sum of electronic and thermal Enthalpies -927.661622 Eh
Sum of electronic and thermal Free Energies -927.736214 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2198 -1.0284 0.4487 1.1434

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.8982 -126.7520 -136.4971 -4.8402 -0.2184 -3.0759

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