GENERAL INFO

Title: 000192003
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114774
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 8 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: -300.188161816 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3684 -1.0710 0.6010 1.8387

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.9679 -53.2632 -52.3709 0.1185 0.0482 0.8518

JOB |

Energies

Energy Value Units
SCF Done: -300.188145416 Eh
Zero-point correction 0.117948 Eh
Thermal correction to Energy 0.126680 Eh
Thermal correction to Enthalpy 0.127624 Eh
Thermal correction to Gibbs Free Energy 0.081947 Eh
Sum of electronic and zero-point Energies -300.070197 Eh
Sum of electronic and thermal Energies -300.061465 Eh
Sum of electronic and thermal Enthalpies -300.060521 Eh
Sum of electronic and thermal Free Energies -300.106199 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4449 -1.1373 0.0009 1.8388

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.5324 -53.6720 -51.8364 -1.1746 0.0108 0.0013

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