GENERAL INFO

Title: 000040976
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27757
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 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: -1004.12893783 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0279 -1.1723 1.3706 3.5244

Quadrupole moment

XX YY ZZ XY XZ YZ
-201.1357 -133.6180 -140.5861 4.2635 -7.2504 -4.5820

JOB |

Energies

Energy Value Units
SCF Done: -1004.12895812 Eh
Zero-point correction 0.442956 Eh
Thermal correction to Energy 0.465836 Eh
Thermal correction to Enthalpy 0.466780 Eh
Thermal correction to Gibbs Free Energy 0.392645 Eh
Sum of electronic and zero-point Energies -1003.686002 Eh
Sum of electronic and thermal Energies -1003.663122 Eh
Sum of electronic and thermal Enthalpies -1003.662178 Eh
Sum of electronic and thermal Free Energies -1003.736313 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0549 -1.2033 -1.2814 3.5245

Quadrupole moment

XX YY ZZ XY XZ YZ
-201.5616 -133.4987 -140.4560 -4.5118 -5.8513 4.5378

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