GENERAL INFO

Title: 000265220
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166804
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H24O7
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: -1377.60866002 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2278 -1.1692 2.1395 2.7298

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.7784 -172.3735 -162.7883 -4.9836 -3.0487 -0.3222

JOB |

Energies

Energy Value Units
SCF Done: -1377.60865480 Eh
Zero-point correction 0.418424 Eh
Thermal correction to Energy 0.446840 Eh
Thermal correction to Enthalpy 0.447784 Eh
Thermal correction to Gibbs Free Energy 0.354538 Eh
Sum of electronic and zero-point Energies -1377.190231 Eh
Sum of electronic and thermal Energies -1377.161815 Eh
Sum of electronic and thermal Enthalpies -1377.160870 Eh
Sum of electronic and thermal Free Energies -1377.254117 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3718 1.4268 -1.8799 2.7297

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.7162 -170.7345 -163.2655 6.5892 4.6234 -1.5338

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