GENERAL INFO

Title: 000133217
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68500
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 28 O 5
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: -1191.60409640 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7252 -6.1966 4.3619 7.6125

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.0521 -174.3550 -150.2582 -12.4132 -3.9376 1.5080

JOB |

Energies

Energy Value Units
SCF Done: -1191.60409517 Eh
Zero-point correction 0.452788 Eh
Thermal correction to Energy 0.477324 Eh
Thermal correction to Enthalpy 0.478269 Eh
Thermal correction to Gibbs Free Energy 0.397145 Eh
Sum of electronic and zero-point Energies -1191.151307 Eh
Sum of electronic and thermal Energies -1191.126771 Eh
Sum of electronic and thermal Enthalpies -1191.125827 Eh
Sum of electronic and thermal Free Energies -1191.206950 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7751 -6.2791 4.2333 7.6124

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.1278 -175.4026 -150.2744 -12.2636 -4.0326 1.6239

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