GENERAL INFO

Title: 000241809
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146919
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H10BrNO2
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: -871.292027673 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3959 0.3036 -0.0483 3.4098

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.2017 -127.6938 -134.0289 -5.9285 0.5042 -9.8569

JOB |

Energies

Energy Value Units
SCF Done: -871.292033684 Eh
Zero-point correction 0.221009 Eh
Thermal correction to Energy 0.237588 Eh
Thermal correction to Enthalpy 0.238533 Eh
Thermal correction to Gibbs Free Energy 0.174892 Eh
Sum of electronic and zero-point Energies -871.071024 Eh
Sum of electronic and thermal Energies -871.054445 Eh
Sum of electronic and thermal Enthalpies -871.053501 Eh
Sum of electronic and thermal Free Energies -871.117142 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3825 -0.4232 0.0827 3.4099

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.0795 -127.2254 -134.1272 6.3155 -0.2874 -9.8850

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