GENERAL INFO

Title: 000009411
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6087
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 13 Br 1 N 2 O 2
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: -623.346535541 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9638 2.6884 -0.4675 4.0286

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.2234 -105.0352 -92.5881 10.6590 -0.9534 -0.6674

JOB |

Energies

Energy Value Units
SCF Done: -623.346559851 Eh
Zero-point correction 0.212564 Eh
Thermal correction to Energy 0.226993 Eh
Thermal correction to Enthalpy 0.227937 Eh
Thermal correction to Gibbs Free Energy 0.170348 Eh
Sum of electronic and zero-point Energies -623.133996 Eh
Sum of electronic and thermal Energies -623.119567 Eh
Sum of electronic and thermal Enthalpies -623.118622 Eh
Sum of electronic and thermal Free Energies -623.176212 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8696 3.5405 0.4496 4.0290

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.8376 -92.9197 -92.6375 -15.2946 -0.2891 0.5994

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