GENERAL INFO

Title: 000158710
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97044
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 28 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: -1303.80714778 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8082 -3.3707 0.8661 5.1589

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.5477 -204.6576 -156.0008 4.8174 4.3118 -8.6904

JOB |

Energies

Energy Value Units
SCF Done: -1303.80706859 Eh
Zero-point correction 0.447554 Eh
Thermal correction to Energy 0.476181 Eh
Thermal correction to Enthalpy 0.477125 Eh
Thermal correction to Gibbs Free Energy 0.389534 Eh
Sum of electronic and zero-point Energies -1303.359515 Eh
Sum of electronic and thermal Energies -1303.330888 Eh
Sum of electronic and thermal Enthalpies -1303.329944 Eh
Sum of electronic and thermal Free Energies -1303.417535 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5867 4.8690 1.6011 5.1589

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.8226 -167.3316 -153.8375 -32.0292 -0.6985 5.6616

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