GENERAL INFO

Title: 000181321
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106250
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 24 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: -1189.26385519 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3189 -3.0307 0.1136 3.3072

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.1649 -150.2672 -154.9021 0.2286 -4.0964 1.6598

JOB |

Energies

Energy Value Units
SCF Done: -1189.26374042 Eh
Zero-point correction 0.403491 Eh
Thermal correction to Energy 0.429306 Eh
Thermal correction to Enthalpy 0.430250 Eh
Thermal correction to Gibbs Free Energy 0.346835 Eh
Sum of electronic and zero-point Energies -1188.860249 Eh
Sum of electronic and thermal Energies -1188.834435 Eh
Sum of electronic and thermal Enthalpies -1188.833491 Eh
Sum of electronic and thermal Free Energies -1188.916906 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9828 3.0631 0.7694 3.3076

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.1381 -149.6488 -156.1664 -0.0600 3.0458 -1.0844

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