GENERAL INFO

Title: 000231516
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140008
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: -706.397489377 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4423 -4.5368 -0.0828 6.3500

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.3856 -111.3233 -117.5722 13.1823 0.3626 0.1615

JOB |

Energies

Energy Value Units
SCF Done: -706.397562849 Eh
Zero-point correction 0.262870 Eh
Thermal correction to Energy 0.278840 Eh
Thermal correction to Enthalpy 0.279784 Eh
Thermal correction to Gibbs Free Energy 0.218495 Eh
Sum of electronic and zero-point Energies -706.134693 Eh
Sum of electronic and thermal Energies -706.118723 Eh
Sum of electronic and thermal Enthalpies -706.117779 Eh
Sum of electronic and thermal Free Energies -706.179068 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8081 -4.1472 0.0309 6.3496

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.4274 -103.9965 -117.5744 -9.3538 0.1792 -0.1585

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