GENERAL INFO

Title: 000102247
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82147
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 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: -1041.32736847 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4679 0.1065 4.7343 6.5106

Quadrupole moment

XX YY ZZ XY XZ YZ
-189.3795 -133.4975 -152.7415 8.0296 -5.1644 -0.0437

JOB |

Energies

Energy Value Units
SCF Done: -1041.32749759 Eh
Zero-point correction 0.443554 Eh
Thermal correction to Energy 0.465622 Eh
Thermal correction to Enthalpy 0.466566 Eh
Thermal correction to Gibbs Free Energy 0.393029 Eh
Sum of electronic and zero-point Energies -1040.883944 Eh
Sum of electronic and thermal Energies -1040.861875 Eh
Sum of electronic and thermal Enthalpies -1040.860931 Eh
Sum of electronic and thermal Free Energies -1040.934468 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4569 0.4861 4.7212 6.5108

Quadrupole moment

XX YY ZZ XY XZ YZ
-190.2443 -133.9889 -152.6931 9.4173 4.9435 -2.0587

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