GENERAL INFO

Title: 000271858
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171718
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H24O5
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: -1227.31611983 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1434 -2.2657 -0.3830 4.7379

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.8394 -149.7717 -167.7114 5.2764 8.5979 -2.6209

JOB |

Energies

Energy Value Units
SCF Done: -1227.31606970 Eh
Zero-point correction 0.409330 Eh
Thermal correction to Energy 0.436252 Eh
Thermal correction to Enthalpy 0.437197 Eh
Thermal correction to Gibbs Free Energy 0.344088 Eh
Sum of electronic and zero-point Energies -1226.906740 Eh
Sum of electronic and thermal Energies -1226.879817 Eh
Sum of electronic and thermal Enthalpies -1226.878873 Eh
Sum of electronic and thermal Free Energies -1226.971981 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1597 -2.2533 0.2525 4.7375

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.3269 -150.3918 -167.3474 -5.3373 7.8169 3.6697

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