GENERAL INFO

Title: 000130057
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66847
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 15 Br 1 N 6 O 1
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: -996.439838346 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6849 1.1016 -1.5252 4.1374

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.8953 -142.9134 -139.0519 -2.8302 4.0810 10.2214

JOB |

Energies

Energy Value Units
SCF Done: -996.439874509 Eh
Zero-point correction 0.287262 Eh
Thermal correction to Energy 0.308457 Eh
Thermal correction to Enthalpy 0.309402 Eh
Thermal correction to Gibbs Free Energy 0.233744 Eh
Sum of electronic and zero-point Energies -996.152613 Eh
Sum of electronic and thermal Energies -996.131417 Eh
Sum of electronic and thermal Enthalpies -996.130473 Eh
Sum of electronic and thermal Free Energies -996.206130 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8896 0.0618 -1.4082 4.1372

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.4882 -141.0123 -140.4858 10.0036 -1.0808 11.5162

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