GENERAL INFO

Title: 000005832
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2548
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 28 O 3
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: -1079.31873796 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4412 0.7072 -3.7981 5.1737

Quadrupole moment

XX YY ZZ XY XZ YZ
-196.3517 -141.8389 -147.4788 -14.3593 4.2540 0.5438

JOB |

Energies

Energy Value Units
SCF Done: -1079.31874134 Eh
Zero-point correction 0.447274 Eh
Thermal correction to Energy 0.470374 Eh
Thermal correction to Enthalpy 0.471318 Eh
Thermal correction to Gibbs Free Energy 0.396073 Eh
Sum of electronic and zero-point Energies -1078.871468 Eh
Sum of electronic and thermal Energies -1078.848367 Eh
Sum of electronic and thermal Enthalpies -1078.847423 Eh
Sum of electronic and thermal Free Energies -1078.922669 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5020 0.3418 -3.7923 5.1732

Quadrupole moment

XX YY ZZ XY XZ YZ
-196.9948 -141.6513 -147.6899 -13.6608 5.1119 -0.1979

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