GENERAL INFO

Title: 000028395
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23097
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -681.132227408 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2320 -3.5747 -0.0009 6.3366

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.0633 -100.2586 -98.4907 -12.3524 -0.0075 0.0074

JOB |

Energies

Energy Value Units
SCF Done: -681.132203490 Eh
Zero-point correction 0.203322 Eh
Thermal correction to Energy 0.217921 Eh
Thermal correction to Enthalpy 0.218866 Eh
Thermal correction to Gibbs Free Energy 0.161347 Eh
Sum of electronic and zero-point Energies -680.928881 Eh
Sum of electronic and thermal Energies -680.914282 Eh
Sum of electronic and thermal Enthalpies -680.913338 Eh
Sum of electronic and thermal Free Energies -680.970856 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2803 -6.2068 0.0001 6.3374

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.8595 -119.1824 -98.4895 -1.2799 -0.0140 -0.0007

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