GENERAL INFO

Title: 000261547
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169106
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H16Br2O
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: -606.175185072 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1322 3.6055 -0.8315 3.8695

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.7840 -118.4791 -113.9790 -5.7696 -5.4202 -3.0387

JOB |

Energies

Energy Value Units
SCF Done: -606.175125908 Eh
Zero-point correction 0.254363 Eh
Thermal correction to Energy 0.272195 Eh
Thermal correction to Enthalpy 0.273140 Eh
Thermal correction to Gibbs Free Energy 0.204409 Eh
Sum of electronic and zero-point Energies -605.920763 Eh
Sum of electronic and thermal Energies -605.902930 Eh
Sum of electronic and thermal Enthalpies -605.901986 Eh
Sum of electronic and thermal Free Energies -605.970717 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6716 2.3307 -1.5504 3.8695

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.4532 -107.4126 -112.8744 -2.5830 -4.9981 -0.0264

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