GENERAL INFO

Title: 000281985
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191673
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H28O7
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: -1379.90795887 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8026 5.8017 0.6156 7.5567

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.7534 -195.2115 -158.9235 5.2922 11.9957 -14.4476

JOB |

Energies

Energy Value Units
SCF Done: -1379.90789063 Eh
Zero-point correction 0.457255 Eh
Thermal correction to Energy 0.488598 Eh
Thermal correction to Enthalpy 0.489542 Eh
Thermal correction to Gibbs Free Energy 0.393048 Eh
Sum of electronic and zero-point Energies -1379.450636 Eh
Sum of electronic and thermal Energies -1379.419293 Eh
Sum of electronic and thermal Enthalpies -1379.418349 Eh
Sum of electronic and thermal Free Energies -1379.514843 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3550 -6.1050 -0.9241 7.5559

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.7715 -202.2247 -154.7784 4.9913 -9.5584 2.5965

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