GENERAL INFO

Title: 000036751
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23619
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 13 Br 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: -630.053077141 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0006 -3.3380 -1.3958 3.6180

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.0842 -107.7836 -114.6596 -0.0010 0.0001 -8.2861

JOB |

Energies

Energy Value Units
SCF Done: -630.053032307 Eh
Zero-point correction 0.236940 Eh
Thermal correction to Energy 0.250372 Eh
Thermal correction to Enthalpy 0.251316 Eh
Thermal correction to Gibbs Free Energy 0.195374 Eh
Sum of electronic and zero-point Energies -629.816092 Eh
Sum of electronic and thermal Energies -629.802661 Eh
Sum of electronic and thermal Enthalpies -629.801716 Eh
Sum of electronic and thermal Free Energies -629.857658 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4609 -0.0004 1.0577 3.6189

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.1637 -93.0863 -112.7380 0.0001 7.6361 -0.0005

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