GENERAL INFO

Title: 000251607
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154878
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H15BrO
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: -706.386971924 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7789 -2.4859 2.1168 5.7877

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.2915 -112.7188 -116.9737 9.7457 -5.3682 4.7875

JOB |

Energies

Energy Value Units
SCF Done: -706.386981244 Eh
Zero-point correction 0.264167 Eh
Thermal correction to Energy 0.279582 Eh
Thermal correction to Enthalpy 0.280526 Eh
Thermal correction to Gibbs Free Energy 0.219981 Eh
Sum of electronic and zero-point Energies -706.122815 Eh
Sum of electronic and thermal Energies -706.107399 Eh
Sum of electronic and thermal Enthalpies -706.106455 Eh
Sum of electronic and thermal Free Energies -706.167000 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8725 2.4539 1.9317 5.7875

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.7964 -111.8823 -116.4191 7.1148 3.4162 -4.5801

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