GENERAL INFO

Title: 000034259
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21382
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 15 Br 2 N 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: -508.993840517 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5349 -1.0101 1.4115 3.0721

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.6317 -121.7426 -98.8898 -3.7127 -2.5837 5.2155

JOB |

Energies

Energy Value Units
SCF Done: -508.993832736 Eh
Zero-point correction 0.235329 Eh
Thermal correction to Energy 0.250700 Eh
Thermal correction to Enthalpy 0.251644 Eh
Thermal correction to Gibbs Free Energy 0.186638 Eh
Sum of electronic and zero-point Energies -508.758503 Eh
Sum of electronic and thermal Energies -508.743133 Eh
Sum of electronic and thermal Enthalpies -508.742189 Eh
Sum of electronic and thermal Free Energies -508.807194 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5476 -2.5353 -0.7836 3.0719

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.7633 -112.5025 -96.9655 9.9130 -0.9405 0.5324

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