GENERAL INFO

Title: 000285423
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179315
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H18BrN
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: -839.910609588 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5736 4.1276 0.1513 4.1700

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.3315 -149.9757 -133.6485 0.4265 -4.4511 -3.8306

JOB |

Energies

Energy Value Units
SCF Done: -839.910528214 Eh
Zero-point correction 0.320103 Eh
Thermal correction to Energy 0.339353 Eh
Thermal correction to Enthalpy 0.340297 Eh
Thermal correction to Gibbs Free Energy 0.267982 Eh
Sum of electronic and zero-point Energies -839.590425 Eh
Sum of electronic and thermal Energies -839.571175 Eh
Sum of electronic and thermal Enthalpies -839.570231 Eh
Sum of electronic and thermal Free Energies -839.642546 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1524 0.3768 -0.0188 4.1695

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.9548 -135.5654 -132.8345 2.8407 1.8218 -4.9437

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