GENERAL INFO

Title: 000216257
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126869
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H26O6
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: -1265.59729831 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8679 -4.2727 -1.0140 4.7721

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.2355 -152.8567 -167.5478 -16.7699 -11.3223 -4.3513

JOB |

Energies

Energy Value Units
SCF Done: -1265.59729454 Eh
Zero-point correction 0.432156 Eh
Thermal correction to Energy 0.458795 Eh
Thermal correction to Enthalpy 0.459739 Eh
Thermal correction to Gibbs Free Energy 0.374263 Eh
Sum of electronic and zero-point Energies -1265.165138 Eh
Sum of electronic and thermal Energies -1265.138500 Eh
Sum of electronic and thermal Enthalpies -1265.137555 Eh
Sum of electronic and thermal Free Energies -1265.223032 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7511 4.3739 0.7557 4.7716

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.6373 -157.9922 -162.4142 -20.2300 3.8994 8.3103

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