GENERAL INFO

Title: 000146608
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78621
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 26 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: -1378.69665871 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4793 -0.7111 1.6247 3.9052

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.2636 -162.3093 -153.2737 4.6437 6.8244 0.3989

JOB |

Energies

Energy Value Units
SCF Done: -1378.69671376 Eh
Zero-point correction 0.439032 Eh
Thermal correction to Energy 0.468117 Eh
Thermal correction to Enthalpy 0.469061 Eh
Thermal correction to Gibbs Free Energy 0.379886 Eh
Sum of electronic and zero-point Energies -1378.257682 Eh
Sum of electronic and thermal Energies -1378.228597 Eh
Sum of electronic and thermal Enthalpies -1378.227652 Eh
Sum of electronic and thermal Free Energies -1378.316828 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4943 -1.0163 -1.4170 3.9053

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.8602 -162.5819 -153.6679 -3.5020 7.2227 1.0331

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