GENERAL INFO

Title: 000179171
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110283
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 20 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: -1066.52381686 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1225 -0.8473 1.4302 2.6960

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.4697 -143.2939 -172.4692 0.9615 7.5048 4.8275

JOB |

Energies

Energy Value Units
SCF Done: -1066.52382124 Eh
Zero-point correction 0.348670 Eh
Thermal correction to Energy 0.373736 Eh
Thermal correction to Enthalpy 0.374680 Eh
Thermal correction to Gibbs Free Energy 0.288892 Eh
Sum of electronic and zero-point Energies -1066.175151 Eh
Sum of electronic and thermal Energies -1066.150085 Eh
Sum of electronic and thermal Enthalpies -1066.149141 Eh
Sum of electronic and thermal Free Energies -1066.234929 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0367 -1.3536 -1.1354 2.6962

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.3147 -150.9261 -166.8644 1.9593 6.3535 -13.8415

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