GENERAL INFO

Title: 000285030
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179486
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H14BrNO2
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: -1025.92897342 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2683 0.5469 -1.8746 3.8072

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.1623 -147.6964 -156.1363 -2.2872 -4.7047 -4.1031

JOB |

Energies

Energy Value Units
SCF Done: -1025.92892342 Eh
Zero-point correction 0.291320 Eh
Thermal correction to Energy 0.311071 Eh
Thermal correction to Enthalpy 0.312016 Eh
Thermal correction to Gibbs Free Energy 0.240438 Eh
Sum of electronic and zero-point Energies -1025.637604 Eh
Sum of electronic and thermal Energies -1025.617852 Eh
Sum of electronic and thermal Enthalpies -1025.616908 Eh
Sum of electronic and thermal Free Energies -1025.688485 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8313 0.9676 -2.3541 3.8071

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.8268 -145.9100 -153.7111 -4.3442 8.9184 2.2293

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