GENERAL INFO

Title: 000226366
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144201
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H22O6
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: -1301.11641409 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0003 -3.2307 0.0952 3.2321

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.5306 -170.0128 -151.0260 0.5658 18.8077 0.6094

JOB |

Energies

Energy Value Units
SCF Done: -1301.11643988 Eh
Zero-point correction 0.386705 Eh
Thermal correction to Energy 0.415237 Eh
Thermal correction to Enthalpy 0.416181 Eh
Thermal correction to Gibbs Free Energy 0.323611 Eh
Sum of electronic and zero-point Energies -1300.729735 Eh
Sum of electronic and thermal Energies -1300.701203 Eh
Sum of electronic and thermal Enthalpies -1300.700259 Eh
Sum of electronic and thermal Free Energies -1300.792829 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0016 -0.0095 -3.2318 3.2318

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.7107 -147.8237 -170.6361 -21.2957 0.0240 -0.0073

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