GENERAL INFO

Title: 000250993
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155384
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H13BrN2O
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: -662.367596381 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1283 1.6052 -0.5957 1.7169

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.9056 -106.6292 -106.9509 -1.0255 -0.6298 2.9519

JOB |

Energies

Energy Value Units
SCF Done: -662.367524259 Eh
Zero-point correction 0.227561 Eh
Thermal correction to Energy 0.242960 Eh
Thermal correction to Enthalpy 0.243904 Eh
Thermal correction to Gibbs Free Energy 0.181789 Eh
Sum of electronic and zero-point Energies -662.139963 Eh
Sum of electronic and thermal Energies -662.124564 Eh
Sum of electronic and thermal Enthalpies -662.123620 Eh
Sum of electronic and thermal Free Energies -662.185735 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6194 -1.5268 -0.4827 1.7169

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.0313 -105.9340 -106.6193 -6.6662 -1.3600 -2.9235

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