GENERAL INFO

Title: 000062489
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44283
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 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: -1228.33440146 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2312 0.0058 1.4422 1.8962

Quadrupole moment

XX YY ZZ XY XZ YZ
-189.3155 -142.6855 -153.1707 -5.1823 -12.3608 3.3928

JOB |

Energies

Energy Value Units
SCF Done: -1228.33445420 Eh
Zero-point correction 0.429270 Eh
Thermal correction to Energy 0.455988 Eh
Thermal correction to Enthalpy 0.456932 Eh
Thermal correction to Gibbs Free Energy 0.368957 Eh
Sum of electronic and zero-point Energies -1227.905185 Eh
Sum of electronic and thermal Energies -1227.878467 Eh
Sum of electronic and thermal Enthalpies -1227.877522 Eh
Sum of electronic and thermal Free Energies -1227.965497 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1766 -0.1237 1.4817 1.8961

Quadrupole moment

XX YY ZZ XY XZ YZ
-190.3592 -142.0939 -152.8800 -5.0095 10.5385 -2.9798

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