GENERAL INFO

Title: 000149170
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84323
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: -1542.70248667 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8371 1.6336 0.6914 4.2274

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.9242 -191.5951 -180.5033 -25.1617 5.4535 9.8240

JOB |

Energies

Energy Value Units
SCF Done: -1542.70248904 Eh
Zero-point correction 0.393986 Eh
Thermal correction to Energy 0.422189 Eh
Thermal correction to Enthalpy 0.423133 Eh
Thermal correction to Gibbs Free Energy 0.333801 Eh
Sum of electronic and zero-point Energies -1542.308503 Eh
Sum of electronic and thermal Energies -1542.280300 Eh
Sum of electronic and thermal Enthalpies -1542.279356 Eh
Sum of electronic and thermal Free Energies -1542.368688 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8182 -1.1947 -1.3652 4.2273

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.8319 -197.4022 -174.8028 24.4934 4.5723 2.9626

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