GENERAL INFO

Title: 000216331
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126789
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H30O7
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: -1305.06482281 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8680 -1.6018 -0.4016 5.1405

Quadrupole moment

XX YY ZZ XY XZ YZ
-187.0777 -179.3668 -157.5204 14.8476 -12.0493 -2.4959

JOB |

Energies

Energy Value Units
SCF Done: -1305.06484221 Eh
Zero-point correction 0.474639 Eh
Thermal correction to Energy 0.502739 Eh
Thermal correction to Enthalpy 0.503683 Eh
Thermal correction to Gibbs Free Energy 0.415234 Eh
Sum of electronic and zero-point Energies -1304.590203 Eh
Sum of electronic and thermal Energies -1304.562103 Eh
Sum of electronic and thermal Enthalpies -1304.561159 Eh
Sum of electronic and thermal Free Energies -1304.649608 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9092 -1.5247 -0.0393 5.1407

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.3146 -180.5157 -155.9817 13.5026 -10.7249 -1.4613

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