GENERAL INFO

Title: 000291296
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181995
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H18O6
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: -1222.67356918 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5305 -0.1198 3.7396 5.1443

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.4538 -138.4637 -155.7677 4.4063 15.6799 1.6313

JOB |

Energies

Energy Value Units
SCF Done: -1222.67351677 Eh
Zero-point correction 0.338755 Eh
Thermal correction to Energy 0.359153 Eh
Thermal correction to Enthalpy 0.360098 Eh
Thermal correction to Gibbs Free Energy 0.290953 Eh
Sum of electronic and zero-point Energies -1222.334762 Eh
Sum of electronic and thermal Energies -1222.314363 Eh
Sum of electronic and thermal Enthalpies -1222.313419 Eh
Sum of electronic and thermal Free Energies -1222.382563 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3774 -0.0677 3.8801 5.1446

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.8397 -138.8295 -157.3372 5.0225 -15.6244 -0.7522

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