GENERAL INFO

Title: 000059581
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37620
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 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: -377.494042779 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9001 -4.6761 -0.4654 4.7847

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.5092 -66.1685 -63.9457 2.7702 6.8616 -2.3229

JOB |

Energies

Energy Value Units
SCF Done: -377.494037496 Eh
Zero-point correction 0.150591 Eh
Thermal correction to Energy 0.161601 Eh
Thermal correction to Enthalpy 0.162546 Eh
Thermal correction to Gibbs Free Energy 0.111985 Eh
Sum of electronic and zero-point Energies -377.343446 Eh
Sum of electronic and thermal Energies -377.332436 Eh
Sum of electronic and thermal Enthalpies -377.331492 Eh
Sum of electronic and thermal Free Energies -377.382052 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1525 3.7325 -2.9890 4.7843

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.9424 -59.7118 -67.2945 0.3995 -8.2441 3.7572

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