GENERAL INFO

Title: 000144312
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77311
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 1 Br 3 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: -207.901832816 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8324 -0.0366 0.4364 0.9406

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.5012 -60.9989 -60.3438 0.1079 -2.0414 -1.0912

JOB |

Energies

Energy Value Units
SCF Done: -207.901816249 Eh
Zero-point correction 0.011640 Eh
Thermal correction to Energy 0.019378 Eh
Thermal correction to Enthalpy 0.020322 Eh
Thermal correction to Gibbs Free Energy -0.024131 Eh
Sum of electronic and zero-point Energies -207.890176 Eh
Sum of electronic and thermal Energies -207.882439 Eh
Sum of electronic and thermal Enthalpies -207.881494 Eh
Sum of electronic and thermal Free Energies -207.925947 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2911 0.0021 -0.8942 0.9404

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.4326 -58.6823 -64.8656 -0.0018 -0.4733 0.0056

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