GENERAL INFO

Title: 000274948
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169611
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: -1025.86159888 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6280 -3.2085 1.3999 3.5565

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.5468 -147.2960 -154.6222 1.8413 -2.5547 -4.6121

JOB |

Energies

Energy Value Units
SCF Done: -1025.86161307 Eh
Zero-point correction 0.288389 Eh
Thermal correction to Energy 0.307743 Eh
Thermal correction to Enthalpy 0.308688 Eh
Thermal correction to Gibbs Free Energy 0.237801 Eh
Sum of electronic and zero-point Energies -1025.573225 Eh
Sum of electronic and thermal Energies -1025.553870 Eh
Sum of electronic and thermal Enthalpies -1025.552925 Eh
Sum of electronic and thermal Free Energies -1025.623813 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6438 -3.4781 -0.3725 3.5568

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.6518 -141.8891 -156.6438 -2.5900 -1.8522 1.7148

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