GENERAL INFO

Title: 000039613
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26215
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 14 Br 1 N 1 O 5
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: -1175.21322864 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4860 2.7839 1.5998 3.5381

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.3742 -158.5340 -153.5408 -2.4681 -8.9106 2.6386

JOB |

Energies

Energy Value Units
SCF Done: -1175.21321992 Eh
Zero-point correction 0.288347 Eh
Thermal correction to Energy 0.311570 Eh
Thermal correction to Enthalpy 0.312515 Eh
Thermal correction to Gibbs Free Energy 0.231826 Eh
Sum of electronic and zero-point Energies -1174.924873 Eh
Sum of electronic and thermal Energies -1174.901650 Eh
Sum of electronic and thermal Enthalpies -1174.900705 Eh
Sum of electronic and thermal Free Energies -1174.981394 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6243 2.7722 1.4813 3.5381

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.7869 -158.2079 -152.7115 -0.2609 -7.3323 3.1514

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