GENERAL INFO

Title: 000182244
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118288
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 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: -1341.88447040 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8801 0.6452 5.3545 5.7115

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.2705 -193.0015 -166.7240 14.0385 -7.8122 -14.4061

JOB |

Energies

Energy Value Units
SCF Done: -1341.88443966 Eh
Zero-point correction 0.456827 Eh
Thermal correction to Energy 0.484811 Eh
Thermal correction to Enthalpy 0.485755 Eh
Thermal correction to Gibbs Free Energy 0.401262 Eh
Sum of electronic and zero-point Energies -1341.427613 Eh
Sum of electronic and thermal Energies -1341.399628 Eh
Sum of electronic and thermal Enthalpies -1341.398684 Eh
Sum of electronic and thermal Free Energies -1341.483178 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9166 0.3226 5.3706 5.7114

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.1496 -191.4504 -168.3728 14.1960 -7.1538 -15.7027

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