GENERAL INFO

Title: 000284265
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180149
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H15BrN4O
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: -1001.24149905 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6172 -0.4748 -0.6988 3.7145

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.4151 -127.3727 -146.5013 -8.3224 7.3682 -5.3899

JOB |

Energies

Energy Value Units
SCF Done: -1001.24154919 Eh
Zero-point correction 0.295448 Eh
Thermal correction to Energy 0.316178 Eh
Thermal correction to Enthalpy 0.317122 Eh
Thermal correction to Gibbs Free Energy 0.241443 Eh
Sum of electronic and zero-point Energies -1000.946101 Eh
Sum of electronic and thermal Energies -1000.925371 Eh
Sum of electronic and thermal Enthalpies -1000.924427 Eh
Sum of electronic and thermal Free Energies -1001.000106 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6596 -0.0533 -0.6304 3.7139

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.8778 -129.5855 -146.3458 -13.1283 6.5467 -4.4206

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