GENERAL INFO

Title: 000245114
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148711
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H12BrNO4
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: -1175.03193032 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8163 3.7283 2.4921 5.2955

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.2343 -172.2954 -156.5969 5.7649 3.3357 0.8845

JOB |

Energies

Energy Value Units
SCF Done: -1175.03188920 Eh
Zero-point correction 0.275588 Eh
Thermal correction to Energy 0.297516 Eh
Thermal correction to Enthalpy 0.298460 Eh
Thermal correction to Gibbs Free Energy 0.221918 Eh
Sum of electronic and zero-point Energies -1174.756302 Eh
Sum of electronic and thermal Energies -1174.734373 Eh
Sum of electronic and thermal Enthalpies -1174.733429 Eh
Sum of electronic and thermal Free Energies -1174.809972 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0164 4.3525 -0.0369 5.2957

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.7563 -170.0410 -162.4254 11.5098 -1.4632 8.1991

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