GENERAL INFO

Title: 000143645
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77802
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 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: -680.960812416 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5487 0.3074 0.0024 1.5790

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.3607 -114.5454 -104.2346 5.0394 1.5841 -1.3688

JOB |

Energies

Energy Value Units
SCF Done: -680.960804026 Eh
Zero-point correction 0.188936 Eh
Thermal correction to Energy 0.204842 Eh
Thermal correction to Enthalpy 0.205786 Eh
Thermal correction to Gibbs Free Energy 0.142497 Eh
Sum of electronic and zero-point Energies -680.771868 Eh
Sum of electronic and thermal Energies -680.755962 Eh
Sum of electronic and thermal Enthalpies -680.755018 Eh
Sum of electronic and thermal Free Energies -680.818307 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5769 0.0867 0.0019 1.5793

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.1531 -109.3113 -104.0803 -16.4487 0.0001 -0.1095

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