GENERAL INFO

Title: 000146597
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78605
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 24 O 6
Calculation type: Geometry optimization Minimum
Method(s): PBEPBE Hirshfeld nosymm
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: -1264.31653230 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7762 -0.7224 -0.0053 1.9175

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.5289 -145.9742 -145.9870 -5.2726 6.5064 -4.6321

JOB |

Energies

Energy Value Units
SCF Done: -1264.31654806 Eh
Zero-point correction 0.407456 Eh
Thermal correction to Energy 0.433038 Eh
Thermal correction to Enthalpy 0.433983 Eh
Thermal correction to Gibbs Free Energy 0.352004 Eh
Sum of electronic and zero-point Energies -1263.909092 Eh
Sum of electronic and thermal Energies -1263.883510 Eh
Sum of electronic and thermal Enthalpies -1263.882565 Eh
Sum of electronic and thermal Free Energies -1263.964544 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7592 -0.7025 -0.2957 1.9172

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.1453 -144.2124 -146.8230 -5.9766 5.4373 -4.8605

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