GENERAL INFO

Title: 000260673
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159370
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H26O6
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: -1265.50830869 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1751 6.3388 1.4755 6.8621

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.7049 -182.5935 -145.5803 11.4482 -4.1835 -8.4340

JOB |

Energies

Energy Value Units
SCF Done: -1265.50828878 Eh
Zero-point correction 0.432588 Eh
Thermal correction to Energy 0.457840 Eh
Thermal correction to Enthalpy 0.458784 Eh
Thermal correction to Gibbs Free Energy 0.374763 Eh
Sum of electronic and zero-point Energies -1265.075701 Eh
Sum of electronic and thermal Energies -1265.050449 Eh
Sum of electronic and thermal Enthalpies -1265.049505 Eh
Sum of electronic and thermal Free Energies -1265.133526 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4311 -6.3111 -1.1691 6.8634

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.6577 -180.3911 -147.4733 9.7254 8.6694 -6.3900

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