GENERAL INFO

Title: 000274125
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170160
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H18O7
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: -1373.92964375 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8319 9.8790 -1.5088 10.3870

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.6219 -185.7774 -165.1641 15.1836 6.1260 2.0673

JOB |

Energies

Energy Value Units
SCF Done: -1373.92972859 Eh
Zero-point correction 0.351318 Eh
Thermal correction to Energy 0.376416 Eh
Thermal correction to Enthalpy 0.377360 Eh
Thermal correction to Gibbs Free Energy 0.296819 Eh
Sum of electronic and zero-point Energies -1373.578410 Eh
Sum of electronic and thermal Energies -1373.553313 Eh
Sum of electronic and thermal Enthalpies -1373.552369 Eh
Sum of electronic and thermal Free Energies -1373.632910 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4771 -9.2388 -1.5747 10.3865

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.8407 -180.8285 -165.2349 15.6474 -5.8747 -2.7470

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