GENERAL INFO

Title: 000039617
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26163
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 12 Br 1 N 1 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: -1173.01493571 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9095 2.1362 0.8271 2.9822

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.1430 -151.6595 -152.4879 2.5284 -2.4488 6.1309

JOB |

Energies

Energy Value Units
SCF Done: -1173.01492444 Eh
Zero-point correction 0.257756 Eh
Thermal correction to Energy 0.280274 Eh
Thermal correction to Enthalpy 0.281218 Eh
Thermal correction to Gibbs Free Energy 0.201800 Eh
Sum of electronic and zero-point Energies -1172.757168 Eh
Sum of electronic and thermal Energies -1172.734651 Eh
Sum of electronic and thermal Enthalpies -1172.733707 Eh
Sum of electronic and thermal Free Energies -1172.813125 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1286 2.0661 0.2939 2.9810

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.4892 -150.7672 -153.6529 3.5688 2.3297 5.8489

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