GENERAL INFO

Title: 000146610
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78588
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 24 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: -1339.44277460 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9480 1.5977 0.9977 2.1088

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.9974 -152.0503 -163.7632 -7.2114 7.0775 -6.2179

JOB |

Energies

Energy Value Units
SCF Done: -1339.44277739 Eh
Zero-point correction 0.409724 Eh
Thermal correction to Energy 0.437176 Eh
Thermal correction to Enthalpy 0.438120 Eh
Thermal correction to Gibbs Free Energy 0.351747 Eh
Sum of electronic and zero-point Energies -1339.033054 Eh
Sum of electronic and thermal Energies -1339.005601 Eh
Sum of electronic and thermal Enthalpies -1339.004657 Eh
Sum of electronic and thermal Free Energies -1339.091031 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0498 -1.4253 1.1460 2.1088

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.5934 -151.4491 -164.7132 -7.6676 -6.9557 4.6111

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