GENERAL INFO

Title: 000073631
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44744
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: -1263.12094600 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6168 1.8464 -0.3311 2.4765

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.9940 -140.8694 -157.7640 -2.6143 -3.8622 -4.4767

JOB |

Energies

Energy Value Units
SCF Done: -1263.12095459 Eh
Zero-point correction 0.390690 Eh
Thermal correction to Energy 0.413745 Eh
Thermal correction to Enthalpy 0.414689 Eh
Thermal correction to Gibbs Free Energy 0.335161 Eh
Sum of electronic and zero-point Energies -1262.730264 Eh
Sum of electronic and thermal Energies -1262.707209 Eh
Sum of electronic and thermal Enthalpies -1262.706265 Eh
Sum of electronic and thermal Free Energies -1262.785793 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6981 1.8027 0.0264 2.4767

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.6354 -140.3057 -158.9783 -1.8479 -4.0740 -0.9407

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