GENERAL INFO

Title: 000183914
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135350
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H22O7
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: -1338.30038166 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4044 6.8557 -0.4121 6.8799

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.1480 -146.6979 -176.2930 11.1539 -4.1250 4.0944

JOB |

Energies

Energy Value Units
SCF Done: -1338.30040242 Eh
Zero-point correction 0.386584 Eh
Thermal correction to Energy 0.414290 Eh
Thermal correction to Enthalpy 0.415234 Eh
Thermal correction to Gibbs Free Energy 0.325552 Eh
Sum of electronic and zero-point Energies -1337.913818 Eh
Sum of electronic and thermal Energies -1337.886113 Eh
Sum of electronic and thermal Enthalpies -1337.885168 Eh
Sum of electronic and thermal Free Energies -1337.974850 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4149 3.9292 -5.1050 6.8798

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.4102 -172.1144 -154.8497 -10.0591 2.1618 -8.7298

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