GENERAL INFO

Title: 000086865
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57297
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 12 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: -530.961287260 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4854 -1.5881 1.0739 1.9776

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.7122 -87.9167 -90.5329 2.5200 -0.3013 -0.2558

JOB |

Energies

Energy Value Units
SCF Done: -530.961271143 Eh
Zero-point correction 0.198329 Eh
Thermal correction to Energy 0.211575 Eh
Thermal correction to Enthalpy 0.212519 Eh
Thermal correction to Gibbs Free Energy 0.156674 Eh
Sum of electronic and zero-point Energies -530.762943 Eh
Sum of electronic and thermal Energies -530.749697 Eh
Sum of electronic and thermal Enthalpies -530.748752 Eh
Sum of electronic and thermal Free Energies -530.804597 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1622 -1.7389 0.9283 1.9779

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.8945 -86.8335 -89.5981 6.3609 0.8684 0.4809

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