GENERAL INFO

Title: 000106068
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109218
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 22 Br 1 N 7 O 6
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: -1659.13985290 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.9080 3.5296 -1.6447 7.9300

Quadrupole moment

XX YY ZZ XY XZ YZ
-292.9700 -204.9508 -223.3685 -49.3319 -14.4324 -10.6234

JOB |

Energies

Energy Value Units
SCF Done: -1659.13983689 Eh
Zero-point correction 0.417723 Eh
Thermal correction to Energy 0.453546 Eh
Thermal correction to Enthalpy 0.454490 Eh
Thermal correction to Gibbs Free Energy 0.342780 Eh
Sum of electronic and zero-point Energies -1658.722114 Eh
Sum of electronic and thermal Energies -1658.686291 Eh
Sum of electronic and thermal Enthalpies -1658.685347 Eh
Sum of electronic and thermal Free Energies -1658.797057 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.8882 3.1123 -2.4005 7.9307

Quadrupole moment

XX YY ZZ XY XZ YZ
-294.2359 -207.1485 -216.4314 -51.2940 3.2710 -12.3799

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