GENERAL INFO

Title: 000271307
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172151
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H22O5
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: -1226.10255092 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8265 -1.4334 -1.4243 2.7239

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.8341 -156.8438 -160.6210 6.3792 -6.9472 -0.6150

JOB |

Energies

Energy Value Units
SCF Done: -1226.10254609 Eh
Zero-point correction 0.384850 Eh
Thermal correction to Energy 0.409855 Eh
Thermal correction to Enthalpy 0.410799 Eh
Thermal correction to Gibbs Free Energy 0.327353 Eh
Sum of electronic and zero-point Energies -1225.717696 Eh
Sum of electronic and thermal Energies -1225.692691 Eh
Sum of electronic and thermal Enthalpies -1225.691747 Eh
Sum of electronic and thermal Free Energies -1225.775194 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8444 -1.7011 1.0595 2.7236

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.3904 -157.0971 -160.0011 -5.0075 -8.4085 1.6071

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