GENERAL INFO

Title: 000245106
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148713
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H13BrN2O2
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: -1041.84792865 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.3403 -0.7090 -0.5683 7.3963

Quadrupole moment

XX YY ZZ XY XZ YZ
-192.4667 -143.2381 -158.0356 8.4158 9.1730 -2.1980

JOB |

Energies

Energy Value Units
SCF Done: -1041.84791077 Eh
Zero-point correction 0.276296 Eh
Thermal correction to Energy 0.296606 Eh
Thermal correction to Enthalpy 0.297550 Eh
Thermal correction to Gibbs Free Energy 0.223495 Eh
Sum of electronic and zero-point Energies -1041.571614 Eh
Sum of electronic and thermal Energies -1041.551305 Eh
Sum of electronic and thermal Enthalpies -1041.550361 Eh
Sum of electronic and thermal Free Energies -1041.624416 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.2644 -1.3208 0.4389 7.3965

Quadrupole moment

XX YY ZZ XY XZ YZ
-199.5833 -143.8397 -154.8479 -10.4136 6.2820 5.3991

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