GENERAL INFO

Title: 000280508
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176549
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: -642.760117658 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1827 -2.1722 -0.0018 3.8533

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.0928 -106.9043 -106.4241 0.4558 -0.0017 -0.0060

JOB |

Energies

Energy Value Units
SCF Done: -642.760119242 Eh
Zero-point correction 0.174268 Eh
Thermal correction to Energy 0.186372 Eh
Thermal correction to Enthalpy 0.187316 Eh
Thermal correction to Gibbs Free Energy 0.134736 Eh
Sum of electronic and zero-point Energies -642.585852 Eh
Sum of electronic and thermal Energies -642.573747 Eh
Sum of electronic and thermal Enthalpies -642.572803 Eh
Sum of electronic and thermal Free Energies -642.625383 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2420 -3.1344 0.0018 3.8536

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.5044 -105.3599 -106.4232 -9.3119 0.0027 0.0059

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