GENERAL INFO

Title: 000282328
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191337
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H13Br
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: -591.934773354 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5402 1.4873 0.7126 2.2565

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.4058 -108.5473 -93.2269 -5.4223 -2.0517 0.5672

JOB |

Energies

Energy Value Units
SCF Done: -591.934725435 Eh
Zero-point correction 0.229402 Eh
Thermal correction to Energy 0.243176 Eh
Thermal correction to Enthalpy 0.244121 Eh
Thermal correction to Gibbs Free Energy 0.186211 Eh
Sum of electronic and zero-point Energies -591.705324 Eh
Sum of electronic and thermal Energies -591.691549 Eh
Sum of electronic and thermal Enthalpies -591.690605 Eh
Sum of electronic and thermal Free Energies -591.748515 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0413 0.7477 0.6047 2.2565

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.3117 -101.0997 -93.5935 -6.4531 -0.1515 2.7778

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