GENERAL INFO

Title: 000132226
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74831
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 10 Br 1 N 1 O 2
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: -642.969740365 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6147 -2.2725 1.2628 2.6715

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.6203 -98.1644 -101.9172 1.3221 -6.6940 -9.8366

JOB |

Energies

Energy Value Units
SCF Done: -642.969756017 Eh
Zero-point correction 0.186369 Eh
Thermal correction to Energy 0.200296 Eh
Thermal correction to Enthalpy 0.201241 Eh
Thermal correction to Gibbs Free Energy 0.141459 Eh
Sum of electronic and zero-point Energies -642.783387 Eh
Sum of electronic and thermal Energies -642.769460 Eh
Sum of electronic and thermal Enthalpies -642.768515 Eh
Sum of electronic and thermal Free Energies -642.828297 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1471 2.4447 -1.0669 2.6714

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.7110 -93.3474 -103.4137 -0.1826 2.6053 -11.4801

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