GENERAL INFO

Title: 000059860
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37466
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 14 Br 1 N 1 O 2
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: -569.189114987 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6575 5.3858 1.1301 6.6077

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.0843 -90.8774 -87.1993 -8.6523 1.1949 -1.7423

JOB |

Energies

Energy Value Units
SCF Done: -569.189090459 Eh
Zero-point correction 0.215510 Eh
Thermal correction to Energy 0.230700 Eh
Thermal correction to Enthalpy 0.231644 Eh
Thermal correction to Gibbs Free Energy 0.172267 Eh
Sum of electronic and zero-point Energies -568.973580 Eh
Sum of electronic and thermal Energies -568.958390 Eh
Sum of electronic and thermal Enthalpies -568.957446 Eh
Sum of electronic and thermal Free Energies -569.016823 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1901 -5.7415 -0.7213 6.6077

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.9220 -93.1557 -86.7313 3.8530 -2.5226 -1.8364

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