GENERAL INFO

Title: 000180386
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109538
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 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: -966.166598441 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0067 -0.3759 0.3445 0.5099

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.9795 -143.0270 -133.7956 1.2267 1.6590 -5.8683

JOB |

Energies

Energy Value Units
SCF Done: -966.166601768 Eh
Zero-point correction 0.435787 Eh
Thermal correction to Energy 0.460287 Eh
Thermal correction to Enthalpy 0.461232 Eh
Thermal correction to Gibbs Free Energy 0.377141 Eh
Sum of electronic and zero-point Energies -965.730815 Eh
Sum of electronic and thermal Energies -965.706314 Eh
Sum of electronic and thermal Enthalpies -965.705370 Eh
Sum of electronic and thermal Free Energies -965.789461 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0082 0.5095 -0.0012 0.5096

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.0169 -133.1201 -143.8034 0.0689 -2.2661 -5.1976

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