GENERAL INFO

Title: 000146613
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78557
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: -1263.08728972 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7955 -0.0728 -0.6566 1.9132

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.8114 -142.0621 -137.8857 -3.8597 -4.0248 -0.5836

JOB |

Energies

Energy Value Units
SCF Done: -1263.08723953 Eh
Zero-point correction 0.383477 Eh
Thermal correction to Energy 0.409576 Eh
Thermal correction to Enthalpy 0.410520 Eh
Thermal correction to Gibbs Free Energy 0.325373 Eh
Sum of electronic and zero-point Energies -1262.703762 Eh
Sum of electronic and thermal Energies -1262.677664 Eh
Sum of electronic and thermal Enthalpies -1262.676719 Eh
Sum of electronic and thermal Free Energies -1262.761867 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8045 -0.0274 -0.6323 1.9123

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.9457 -141.7697 -137.8389 -2.5699 3.6837 0.6721

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