GENERAL INFO

Title: 000250060
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157989
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H13BrN4O2
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: -1075.13433399 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.5900 -0.3309 -2.2015 7.9098

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.3388 -141.7925 -150.8633 12.6579 4.5905 3.0808

JOB |

Energies

Energy Value Units
SCF Done: -1075.13427187 Eh
Zero-point correction 0.274935 Eh
Thermal correction to Energy 0.296042 Eh
Thermal correction to Enthalpy 0.296986 Eh
Thermal correction to Gibbs Free Energy 0.221605 Eh
Sum of electronic and zero-point Energies -1074.859337 Eh
Sum of electronic and thermal Energies -1074.838230 Eh
Sum of electronic and thermal Enthalpies -1074.837286 Eh
Sum of electronic and thermal Free Energies -1074.912667 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.7443 1.4420 0.7099 7.9093

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.7625 -142.9886 -151.1778 -11.8084 0.8544 4.2199

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