GENERAL INFO

Title: 000176645
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105717
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 10 Br 1 N 1 O 1
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: -301.375325402 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2241 0.2734 -0.2226 1.2739

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.0439 -52.2179 -49.2498 -1.9378 -6.3424 2.8984

JOB |

Energies

Energy Value Units
SCF Done: -301.375340260 Eh
Zero-point correction 0.141729 Eh
Thermal correction to Energy 0.151172 Eh
Thermal correction to Enthalpy 0.152116 Eh
Thermal correction to Gibbs Free Energy 0.104744 Eh
Sum of electronic and zero-point Energies -301.233611 Eh
Sum of electronic and thermal Energies -301.224168 Eh
Sum of electronic and thermal Enthalpies -301.223224 Eh
Sum of electronic and thermal Free Energies -301.270596 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2208 0.1749 -0.3192 1.2739

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.3542 -50.4219 -50.6035 -2.3862 -5.1573 3.4776

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