GENERAL INFO

Title: 000157713
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94898
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 20 O 6
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: -1223.95264628 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4998 -0.9558 0.3085 1.8050

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.3932 -151.8470 -136.9224 -2.8720 -9.8890 4.3225

JOB |

Energies

Energy Value Units
SCF Done: -1223.95267199 Eh
Zero-point correction 0.355873 Eh
Thermal correction to Energy 0.381607 Eh
Thermal correction to Enthalpy 0.382552 Eh
Thermal correction to Gibbs Free Energy 0.293811 Eh
Sum of electronic and zero-point Energies -1223.596799 Eh
Sum of electronic and thermal Energies -1223.571065 Eh
Sum of electronic and thermal Enthalpies -1223.570120 Eh
Sum of electronic and thermal Free Energies -1223.658861 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4209 -0.8638 -0.7027 1.8053

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.4183 -143.5356 -143.3861 9.2545 -6.6319 -9.3474

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