GENERAL INFO

Title: 000184474
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112655
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 18 O 7
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: -1297.86068206 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.4405 -0.0014 0.3603 8.4482

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.1642 -171.2596 -156.6521 -2.9579 1.3623 1.4204

JOB |

Energies

Energy Value Units
SCF Done: -1297.86067455 Eh
Zero-point correction 0.339626 Eh
Thermal correction to Energy 0.363504 Eh
Thermal correction to Enthalpy 0.364448 Eh
Thermal correction to Gibbs Free Energy 0.285915 Eh
Sum of electronic and zero-point Energies -1297.521049 Eh
Sum of electronic and thermal Energies -1297.497170 Eh
Sum of electronic and thermal Enthalpies -1297.496226 Eh
Sum of electronic and thermal Free Energies -1297.574760 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.4429 0.0174 0.2947 8.4481

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.3348 -171.2227 -156.6932 -2.7693 -1.1691 -1.5718

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