GENERAL INFO

Title: 000158885
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97042
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 23 Br 4 N 3 O 7
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: -1556.34407213 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.9610 -1.9188 -0.0260 11.1277

Quadrupole moment

XX YY ZZ XY XZ YZ
-214.5640 -260.7795 -237.3564 7.1689 -4.7409 -8.9592

JOB |

Energies

Energy Value Units
SCF Done: -1556.34403751 Eh
Zero-point correction 0.418967 Eh
Thermal correction to Energy 0.456757 Eh
Thermal correction to Enthalpy 0.457701 Eh
Thermal correction to Gibbs Free Energy 0.340674 Eh
Sum of electronic and zero-point Energies -1555.925071 Eh
Sum of electronic and thermal Energies -1555.887280 Eh
Sum of electronic and thermal Enthalpies -1555.886336 Eh
Sum of electronic and thermal Free Energies -1556.003364 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.8063 7.9219 -0.3489 11.1273

Quadrupole moment

XX YY ZZ XY XZ YZ
-235.9531 -240.8508 -239.1070 -21.1912 -1.5918 -13.5471

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