GENERAL INFO

Title: 000095196
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61210
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 9 Br 1 N 2 O 4
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: -923.363990286 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0730 -3.3894 3.8440 5.5283

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.4595 -125.2254 -123.8796 27.5108 -7.5265 0.6571

JOB |

Energies

Energy Value Units
SCF Done: -923.363976987 Eh
Zero-point correction 0.199144 Eh
Thermal correction to Energy 0.216724 Eh
Thermal correction to Enthalpy 0.217668 Eh
Thermal correction to Gibbs Free Energy 0.150351 Eh
Sum of electronic and zero-point Energies -923.164833 Eh
Sum of electronic and thermal Energies -923.147253 Eh
Sum of electronic and thermal Enthalpies -923.146309 Eh
Sum of electronic and thermal Free Energies -923.213626 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1962 3.6017 3.5728 5.5282

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.3553 -127.0343 -123.3421 32.6811 9.1040 0.0129

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