GENERAL INFO

Title: 000271519
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171986
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H22O6
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: -1263.08671609 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9007 -4.4655 -1.7540 4.8814

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.7997 -160.7323 -159.3497 1.3928 3.7899 -1.3260

JOB |

Energies

Energy Value Units
SCF Done: -1263.08666250 Eh
Zero-point correction 0.382670 Eh
Thermal correction to Energy 0.409061 Eh
Thermal correction to Enthalpy 0.410005 Eh
Thermal correction to Gibbs Free Energy 0.326172 Eh
Sum of electronic and zero-point Energies -1262.703993 Eh
Sum of electronic and thermal Energies -1262.677601 Eh
Sum of electronic and thermal Enthalpies -1262.676657 Eh
Sum of electronic and thermal Free Energies -1262.760490 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8141 4.6205 1.3478 4.8814

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.8388 -160.6779 -159.2668 -2.3367 -3.1222 -1.1585

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