GENERAL INFO

Title: 000277073
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174290
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H8BrNO
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: -642.759475984 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3302 -4.7446 0.0002 4.7561

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.0341 -101.4490 -106.4275 -4.1329 -0.0003 0.0003

JOB |

Energies

Energy Value Units
SCF Done: -642.759500970 Eh
Zero-point correction 0.174363 Eh
Thermal correction to Energy 0.186439 Eh
Thermal correction to Enthalpy 0.187383 Eh
Thermal correction to Gibbs Free Energy 0.134982 Eh
Sum of electronic and zero-point Energies -642.585138 Eh
Sum of electronic and thermal Energies -642.573062 Eh
Sum of electronic and thermal Enthalpies -642.572118 Eh
Sum of electronic and thermal Free Energies -642.624519 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8473 4.6798 0.0002 4.7559

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.4324 -100.7651 -106.4291 -4.5774 0.0002 -0.0002

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