GENERAL INFO

Title: 000235321
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/137513
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H26O7
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: -1378.67094307 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6718 2.3258 -2.0928 3.2001

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.5057 -154.7015 -180.1816 -28.2564 -0.4482 -15.2993

JOB |

Energies

Energy Value Units
SCF Done: -1378.67095779 Eh
Zero-point correction 0.439588 Eh
Thermal correction to Energy 0.467739 Eh
Thermal correction to Enthalpy 0.468684 Eh
Thermal correction to Gibbs Free Energy 0.378620 Eh
Sum of electronic and zero-point Energies -1378.231370 Eh
Sum of electronic and thermal Energies -1378.203218 Eh
Sum of electronic and thermal Enthalpies -1378.202274 Eh
Sum of electronic and thermal Free Energies -1378.292338 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5235 -2.4890 1.9415 3.1998

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.6175 -149.9172 -181.4411 29.8295 9.0642 -9.3118

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