GENERAL INFO

Title: 000124653
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90685
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: -1229.63844327 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3912 -4.6735 -2.3260 6.2251

Quadrupole moment

XX YY ZZ XY XZ YZ
-225.3834 -159.4773 -163.6977 0.1051 -13.9816 6.2396

JOB |

Energies

Energy Value Units
SCF Done: -1229.63842877 Eh
Zero-point correction 0.454984 Eh
Thermal correction to Energy 0.480124 Eh
Thermal correction to Enthalpy 0.481068 Eh
Thermal correction to Gibbs Free Energy 0.402685 Eh
Sum of electronic and zero-point Energies -1229.183445 Eh
Sum of electronic and thermal Energies -1229.158305 Eh
Sum of electronic and thermal Enthalpies -1229.157360 Eh
Sum of electronic and thermal Free Energies -1229.235744 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3182 4.7434 2.2895 6.2251

Quadrupole moment

XX YY ZZ XY XZ YZ
-226.2620 -159.7678 -163.8753 1.7869 14.3994 5.7748

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