GENERAL INFO

Title: 000288059
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184476
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H15BrN2O4
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: -1117.33551167 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8287 -2.0792 3.3833 4.0567

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.4816 -159.3509 -163.4900 -12.6752 4.9214 -7.5522

JOB |

Energies

Energy Value Units
SCF Done: -1117.33545158 Eh
Zero-point correction 0.294939 Eh
Thermal correction to Energy 0.317951 Eh
Thermal correction to Enthalpy 0.318895 Eh
Thermal correction to Gibbs Free Energy 0.239705 Eh
Sum of electronic and zero-point Energies -1117.040512 Eh
Sum of electronic and thermal Energies -1117.017501 Eh
Sum of electronic and thermal Enthalpies -1117.016556 Eh
Sum of electronic and thermal Free Energies -1117.095747 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9244 -2.7532 2.8317 4.0562

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.8090 -153.8219 -166.0786 -11.7597 1.8078 -7.6497

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