GENERAL INFO

Title: 000178813
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104372
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: -1223.90493015 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7732 -2.2068 -3.0946 3.8787

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.6528 -173.2555 -141.5353 -4.9863 0.5302 -10.0449

JOB |

Energies

Energy Value Units
SCF Done: -1223.90490553 Eh
Zero-point correction 0.355591 Eh
Thermal correction to Energy 0.380796 Eh
Thermal correction to Enthalpy 0.381740 Eh
Thermal correction to Gibbs Free Energy 0.299122 Eh
Sum of electronic and zero-point Energies -1223.549314 Eh
Sum of electronic and thermal Energies -1223.524110 Eh
Sum of electronic and thermal Enthalpies -1223.523166 Eh
Sum of electronic and thermal Free Energies -1223.605784 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8034 2.2215 -3.0765 3.8788

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.2577 -174.2772 -141.2198 -2.3579 -0.5307 9.5436

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