GENERAL INFO

Title: 000222286
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130043
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H30O2
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: -967.349472005 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6015 0.9869 -3.2711 5.7313

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.6791 -133.1688 -141.5832 -3.7208 -8.4097 2.9962

JOB |

Energies

Energy Value Units
SCF Done: -967.349517413 Eh
Zero-point correction 0.461927 Eh
Thermal correction to Energy 0.483763 Eh
Thermal correction to Enthalpy 0.484707 Eh
Thermal correction to Gibbs Free Energy 0.413425 Eh
Sum of electronic and zero-point Energies -966.887591 Eh
Sum of electronic and thermal Energies -966.865754 Eh
Sum of electronic and thermal Enthalpies -966.864810 Eh
Sum of electronic and thermal Free Energies -966.936093 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6141 -0.7244 3.3219 5.7315

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.4358 -132.6416 -142.0985 3.9193 8.0993 2.3373

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