GENERAL INFO

Title: 000190371
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116457
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 26 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: -1190.43175309 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1593 1.9899 -3.7282 7.4697

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.0496 -153.4966 -160.5604 -18.1483 8.6227 -11.7826

JOB |

Energies

Energy Value Units
SCF Done: -1190.43166590 Eh
Zero-point correction 0.424407 Eh
Thermal correction to Energy 0.450086 Eh
Thermal correction to Enthalpy 0.451030 Eh
Thermal correction to Gibbs Free Energy 0.369344 Eh
Sum of electronic and zero-point Energies -1190.007259 Eh
Sum of electronic and thermal Energies -1189.981580 Eh
Sum of electronic and thermal Enthalpies -1189.980636 Eh
Sum of electronic and thermal Free Energies -1190.062322 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1240 -2.4236 -3.5256 7.4704

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.2680 -154.1088 -161.5692 -20.1802 -8.0603 10.8227

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