GENERAL INFO

Title: 000145880
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108318
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: -530.953307822 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5899 1.2353 -0.4958 2.0735

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.2822 -92.1565 -85.0363 -0.5429 -4.9018 8.2631

JOB |

Energies

Energy Value Units
SCF Done: -530.953271955 Eh
Zero-point correction 0.199003 Eh
Thermal correction to Energy 0.211242 Eh
Thermal correction to Enthalpy 0.212186 Eh
Thermal correction to Gibbs Free Energy 0.157545 Eh
Sum of electronic and zero-point Energies -530.754269 Eh
Sum of electronic and thermal Energies -530.742030 Eh
Sum of electronic and thermal Enthalpies -530.741085 Eh
Sum of electronic and thermal Free Energies -530.795727 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3435 -1.3976 0.7365 2.0738

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.1034 -92.2148 -82.9728 6.7510 -0.0910 8.2415

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