GENERAL INFO

Title: 000162754
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101211
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 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: -1229.63857679 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5639 0.2001 1.0202 3.7125

Quadrupole moment

XX YY ZZ XY XZ YZ
-220.6770 -146.6976 -163.3157 -23.8327 30.0452 -0.3890

JOB |

Energies

Energy Value Units
SCF Done: -1229.63863738 Eh
Zero-point correction 0.456447 Eh
Thermal correction to Energy 0.482549 Eh
Thermal correction to Enthalpy 0.483493 Eh
Thermal correction to Gibbs Free Energy 0.400088 Eh
Sum of electronic and zero-point Energies -1229.182190 Eh
Sum of electronic and thermal Energies -1229.156089 Eh
Sum of electronic and thermal Enthalpies -1229.155145 Eh
Sum of electronic and thermal Free Energies -1229.238549 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5711 0.2077 -0.9921 3.7122

Quadrupole moment

XX YY ZZ XY XZ YZ
-219.0826 -148.2826 -163.8242 28.2929 28.4917 -2.2744

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