GENERAL INFO

Title: 000074071
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42829
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 24 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: -963.809580683 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8007 -1.0115 -0.8293 3.0911

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.8277 -136.0924 -138.5153 12.7126 -5.1443 -1.2377

JOB |

Energies

Energy Value Units
SCF Done: -963.809575024 Eh
Zero-point correction 0.391190 Eh
Thermal correction to Energy 0.412904 Eh
Thermal correction to Enthalpy 0.413848 Eh
Thermal correction to Gibbs Free Energy 0.342592 Eh
Sum of electronic and zero-point Energies -963.418385 Eh
Sum of electronic and thermal Energies -963.396671 Eh
Sum of electronic and thermal Enthalpies -963.395727 Eh
Sum of electronic and thermal Free Energies -963.466983 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8117 -1.1031 -0.6576 3.0911

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.8230 -136.8085 -138.9152 12.4080 -5.0055 -0.7114

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