GENERAL INFO

Title: 000101118
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81005
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 6 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: -260.982280986 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0805 1.3104 -1.2591 1.8190

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.1381 -47.5456 -46.6811 9.4541 -3.2613 0.1681

JOB |

Energies

Energy Value Units
SCF Done: -260.982273888 Eh
Zero-point correction 0.091487 Eh
Thermal correction to Energy 0.098623 Eh
Thermal correction to Enthalpy 0.099567 Eh
Thermal correction to Gibbs Free Energy 0.058736 Eh
Sum of electronic and zero-point Energies -260.890787 Eh
Sum of electronic and thermal Energies -260.883651 Eh
Sum of electronic and thermal Enthalpies -260.882707 Eh
Sum of electronic and thermal Free Energies -260.923537 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8417 -1.0453 1.2280 1.8191

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.0321 -37.3296 -45.3307 -3.2638 2.8247 -2.4122

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