GENERAL INFO

Title: 000146989
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78334
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 12 Br 1 N 1 O 3
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: -567.084348670 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9926 -3.1058 -0.6270 3.3203

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.6508 -89.8394 -79.9771 -7.5989 2.9071 1.0978

JOB |

Energies

Energy Value Units
SCF Done: -567.084389740 Eh
Zero-point correction 0.187837 Eh
Thermal correction to Energy 0.202432 Eh
Thermal correction to Enthalpy 0.203377 Eh
Thermal correction to Gibbs Free Energy 0.142154 Eh
Sum of electronic and zero-point Energies -566.896553 Eh
Sum of electronic and thermal Energies -566.881957 Eh
Sum of electronic and thermal Enthalpies -566.881013 Eh
Sum of electronic and thermal Free Energies -566.942236 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8671 -3.0787 0.8889 3.3197

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.2208 -91.2444 -79.0446 10.2506 1.1752 0.9523

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