GENERAL INFO

Title: 000032465
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19576
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 22 O 6
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: -1263.19357174 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3884 -0.4555 2.1522 3.2472

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.1913 -151.6756 -165.0434 -10.1158 -4.0990 -12.4669

JOB |

Energies

Energy Value Units
SCF Done: -1263.19357825 Eh
Zero-point correction 0.380192 Eh
Thermal correction to Energy 0.407291 Eh
Thermal correction to Enthalpy 0.408235 Eh
Thermal correction to Gibbs Free Energy 0.319957 Eh
Sum of electronic and zero-point Energies -1262.813386 Eh
Sum of electronic and thermal Energies -1262.786287 Eh
Sum of electronic and thermal Enthalpies -1262.785343 Eh
Sum of electronic and thermal Free Energies -1262.873621 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4157 0.2453 2.1562 3.2473

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.0849 -153.8636 -163.6252 -10.0377 3.5071 13.2026

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