GENERAL INFO

Title: 000182262
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115029
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: -928.147823405 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3238 1.4867 -0.8948 1.7652

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.0656 -126.0776 -133.4717 -7.7402 3.4431 1.4593

JOB |

Energies

Energy Value Units
SCF Done: -928.147854292 Eh
Zero-point correction 0.433485 Eh
Thermal correction to Energy 0.455557 Eh
Thermal correction to Enthalpy 0.456501 Eh
Thermal correction to Gibbs Free Energy 0.382203 Eh
Sum of electronic and zero-point Energies -927.714370 Eh
Sum of electronic and thermal Energies -927.692298 Eh
Sum of electronic and thermal Enthalpies -927.691353 Eh
Sum of electronic and thermal Free Energies -927.765651 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3118 -1.4915 -0.8911 1.7652

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.8744 -126.5057 -133.3026 -7.8210 -3.4397 -1.3699

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