GENERAL INFO

Title: 000245115
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148700
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H10BrNO3
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: -1098.68379717 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0885 2.0925 0.7242 2.4674

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.1117 -162.8150 -165.8500 -14.3938 -4.6210 4.4552

JOB |

Energies

Energy Value Units
SCF Done: -1098.68381296 Eh
Zero-point correction 0.249371 Eh
Thermal correction to Energy 0.269322 Eh
Thermal correction to Enthalpy 0.270266 Eh
Thermal correction to Gibbs Free Energy 0.198596 Eh
Sum of electronic and zero-point Energies -1098.434442 Eh
Sum of electronic and thermal Energies -1098.414491 Eh
Sum of electronic and thermal Enthalpies -1098.413547 Eh
Sum of electronic and thermal Free Energies -1098.485217 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1545 2.1755 -0.1552 2.4677

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.4328 -161.6788 -167.8666 17.8946 -1.2750 -3.0567

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