GENERAL INFO

Title: 000266200
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166040
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H10BrNO5
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: -1096.67144435 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6413 0.3480 -0.3119 0.7935

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.6329 -138.5354 -147.3133 -2.4882 0.6825 -3.5463

JOB |

Energies

Energy Value Units
SCF Done: -1096.67143959 Eh
Zero-point correction 0.233958 Eh
Thermal correction to Energy 0.252828 Eh
Thermal correction to Enthalpy 0.253772 Eh
Thermal correction to Gibbs Free Energy 0.183331 Eh
Sum of electronic and zero-point Energies -1096.437482 Eh
Sum of electronic and thermal Energies -1096.418612 Eh
Sum of electronic and thermal Enthalpies -1096.417667 Eh
Sum of electronic and thermal Free Energies -1096.488109 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6123 0.4817 0.1487 0.7931

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.1116 -138.0347 -148.5077 1.2754 0.6891 -0.1897

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