GENERAL INFO

Title: 000284150
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180176
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H15Br
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: -593.176476633 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9259 -0.6702 -0.7976 2.1896

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.5622 -103.8962 -100.1767 5.5641 2.8577 0.1294

JOB |

Energies

Energy Value Units
SCF Done: -593.176471481 Eh
Zero-point correction 0.250581 Eh
Thermal correction to Energy 0.265908 Eh
Thermal correction to Enthalpy 0.266852 Eh
Thermal correction to Gibbs Free Energy 0.205431 Eh
Sum of electronic and zero-point Energies -592.925890 Eh
Sum of electronic and thermal Energies -592.910564 Eh
Sum of electronic and thermal Enthalpies -592.909620 Eh
Sum of electronic and thermal Free Energies -592.971041 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1416 -0.1706 0.4239 2.1898

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.7939 -99.4542 -100.9569 -1.5940 -0.7828 -1.6957

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