GENERAL INFO

Title: 000081010
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109435
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 23 Br 1 N 6 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: -1830.51093333 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.1347 -2.6648 -0.9278 11.4867

Quadrupole moment

XX YY ZZ XY XZ YZ
-246.1818 -228.0792 -239.5688 -35.9212 -20.1139 -10.6064

JOB |

Energies

Energy Value Units
SCF Done: -1830.51091743 Eh
Zero-point correction 0.437286 Eh
Thermal correction to Energy 0.475274 Eh
Thermal correction to Enthalpy 0.476218 Eh
Thermal correction to Gibbs Free Energy 0.359378 Eh
Sum of electronic and zero-point Energies -1830.073631 Eh
Sum of electronic and thermal Energies -1830.035643 Eh
Sum of electronic and thermal Enthalpies -1830.034699 Eh
Sum of electronic and thermal Free Energies -1830.151540 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.3111 2.0033 0.0104 11.4871

Quadrupole moment

XX YY ZZ XY XZ YZ
-254.4381 -233.5149 -228.7849 -40.7381 5.6721 12.5147

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