GENERAL INFO

Title: 000272612
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171101
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H14Br2
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: -643.980320314 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0001 0.0001

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.5964 -117.0378 -127.5828 -2.0440 -1.2098 -6.9858

JOB |

Energies

Energy Value Units
SCF Done: -643.980374972 Eh
Zero-point correction 0.247045 Eh
Thermal correction to Energy 0.264135 Eh
Thermal correction to Enthalpy 0.265079 Eh
Thermal correction to Gibbs Free Energy 0.196346 Eh
Sum of electronic and zero-point Energies -643.733330 Eh
Sum of electronic and thermal Energies -643.716240 Eh
Sum of electronic and thermal Enthalpies -643.715296 Eh
Sum of electronic and thermal Free Energies -643.784029 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0001 0.0001

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.2730 -126.4505 -118.4969 -0.7921 0.8022 -7.8280

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