GENERAL INFO

Title: 000226365
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146694
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H20O7
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: -1337.09351457 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0432 -5.7080 -4.7355 7.4896

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.5697 -159.7386 -170.3941 2.8708 -0.1064 3.3238

JOB |

Energies

Energy Value Units
SCF Done: -1337.09350574 Eh
Zero-point correction 0.361607 Eh
Thermal correction to Energy 0.390874 Eh
Thermal correction to Enthalpy 0.391819 Eh
Thermal correction to Gibbs Free Energy 0.294626 Eh
Sum of electronic and zero-point Energies -1336.731899 Eh
Sum of electronic and thermal Energies -1336.702631 Eh
Sum of electronic and thermal Enthalpies -1336.701687 Eh
Sum of electronic and thermal Free Energies -1336.798880 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9839 6.2353 -4.0311 7.4898

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.5559 -160.4111 -171.1701 2.3489 0.1133 -1.4864

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