GENERAL INFO

Title: 000149168
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84339
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 21 N 1 O 9
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: -1542.70343724 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3728 2.3686 1.7065 3.2260

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.0104 -194.6891 -179.7093 -22.7971 4.5690 8.6972

JOB |

Energies

Energy Value Units
SCF Done: -1542.70338183 Eh
Zero-point correction 0.393811 Eh
Thermal correction to Energy 0.422037 Eh
Thermal correction to Enthalpy 0.422982 Eh
Thermal correction to Gibbs Free Energy 0.333416 Eh
Sum of electronic and zero-point Energies -1542.309571 Eh
Sum of electronic and thermal Energies -1542.281344 Eh
Sum of electronic and thermal Enthalpies -1542.280400 Eh
Sum of electronic and thermal Free Energies -1542.369966 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3554 -1.7359 -2.3573 3.2261

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.0461 -199.3117 -175.7021 21.4844 1.8996 3.7628

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