GENERAL INFO

Title: 000294345
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190075
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H20O7
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: -1375.12758386 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0010 0.0070 -2.9189 2.9189

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.2609 -172.0985 -173.7161 -1.0910 0.0113 0.0242

JOB |

Energies

Energy Value Units
SCF Done: -1375.12759186 Eh
Zero-point correction 0.371188 Eh
Thermal correction to Energy 0.397507 Eh
Thermal correction to Enthalpy 0.398451 Eh
Thermal correction to Gibbs Free Energy 0.313669 Eh
Sum of electronic and zero-point Energies -1374.756404 Eh
Sum of electronic and thermal Energies -1374.730085 Eh
Sum of electronic and thermal Enthalpies -1374.729141 Eh
Sum of electronic and thermal Free Energies -1374.813922 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0003 -2.9189 -0.0042 2.9189

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.2709 -174.3547 -172.0875 0.0000 -1.3794 -0.0215

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