GENERAL INFO

Title: 000258732
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160804
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H11BrO
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: -703.987466452 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6769 -4.5372 2.2698 5.1182

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.2521 -115.8203 -119.3599 4.0527 1.1042 4.4206

JOB |

Energies

Energy Value Units
SCF Done: -703.987465031 Eh
Zero-point correction 0.218218 Eh
Thermal correction to Energy 0.232658 Eh
Thermal correction to Enthalpy 0.233602 Eh
Thermal correction to Gibbs Free Energy 0.174910 Eh
Sum of electronic and zero-point Energies -703.769247 Eh
Sum of electronic and thermal Energies -703.754808 Eh
Sum of electronic and thermal Enthalpies -703.753863 Eh
Sum of electronic and thermal Free Energies -703.812555 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6196 2.7609 2.3391 5.1182

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.3333 -101.1653 -119.4698 5.7124 -0.1900 -4.4907

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