GENERAL INFO

Title: 000258822
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160742
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H12Br2N2O2
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: -978.597928250 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8868 -0.0258 0.1125 0.8943

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.3640 -152.7809 -165.6685 -1.0421 -17.7902 1.9351

JOB |

Energies

Energy Value Units
SCF Done: -978.597913767 Eh
Zero-point correction 0.255964 Eh
Thermal correction to Energy 0.276879 Eh
Thermal correction to Enthalpy 0.277823 Eh
Thermal correction to Gibbs Free Energy 0.201532 Eh
Sum of electronic and zero-point Energies -978.341949 Eh
Sum of electronic and thermal Energies -978.321035 Eh
Sum of electronic and thermal Enthalpies -978.320091 Eh
Sum of electronic and thermal Free Energies -978.396381 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8783 -0.1606 -0.0497 0.8943

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.6689 -157.1318 -158.7802 18.8945 8.0067 -6.5114

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