GENERAL INFO

Title: 000117707
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93364
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 20 Br 1 N 7 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: -1695.01658693 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3963 -4.9685 -1.6522 8.2661

Quadrupole moment

XX YY ZZ XY XZ YZ
-301.2209 -195.8381 -218.8028 58.0449 -12.6657 13.6771

JOB |

Energies

Energy Value Units
SCF Done: -1695.01655759 Eh
Zero-point correction 0.394170 Eh
Thermal correction to Energy 0.429581 Eh
Thermal correction to Enthalpy 0.430525 Eh
Thermal correction to Gibbs Free Energy 0.320047 Eh
Sum of electronic and zero-point Energies -1694.622387 Eh
Sum of electronic and thermal Energies -1694.586977 Eh
Sum of electronic and thermal Enthalpies -1694.586033 Eh
Sum of electronic and thermal Free Energies -1694.696511 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4074 -4.1620 3.1548 8.2662

Quadrupole moment

XX YY ZZ XY XZ YZ
-300.6117 -203.3832 -208.5066 -59.6076 11.2901 -16.1576

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