GENERAL INFO

Title: 000272438
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171237
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H10BrNO2
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: -414.530386025 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8007 4.0000 0.3120 4.0912

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.1769 -66.2265 -64.2498 -4.4459 -0.7884 0.5364

JOB |

Energies

Energy Value Units
SCF Done: -414.530373855 Eh
Zero-point correction 0.149655 Eh
Thermal correction to Energy 0.160532 Eh
Thermal correction to Enthalpy 0.161476 Eh
Thermal correction to Gibbs Free Energy 0.111119 Eh
Sum of electronic and zero-point Energies -414.380719 Eh
Sum of electronic and thermal Energies -414.369842 Eh
Sum of electronic and thermal Enthalpies -414.368898 Eh
Sum of electronic and thermal Free Energies -414.419255 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0239 3.8051 1.1004 4.0912

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.5445 -66.9541 -64.0268 -8.6146 -2.8058 0.1598

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