GENERAL INFO

Title: 000199409
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118861
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 30 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: -1118.63861866 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4664 -2.5372 -0.4711 5.1583

Quadrupole moment

XX YY ZZ XY XZ YZ
-201.7001 -152.3039 -157.0945 36.3541 2.9500 -0.6343

JOB |

Energies

Energy Value Units
SCF Done: -1118.63866141 Eh
Zero-point correction 0.480775 Eh
Thermal correction to Energy 0.504125 Eh
Thermal correction to Enthalpy 0.505069 Eh
Thermal correction to Gibbs Free Energy 0.428646 Eh
Sum of electronic and zero-point Energies -1118.157886 Eh
Sum of electronic and thermal Energies -1118.134536 Eh
Sum of electronic and thermal Enthalpies -1118.133592 Eh
Sum of electronic and thermal Free Energies -1118.210015 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4354 2.5897 0.4780 5.1583

Quadrupole moment

XX YY ZZ XY XZ YZ
-200.3100 -153.1619 -157.1039 -36.7655 -3.0366 -0.6780

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