GENERAL INFO

Title: 000283108
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180462
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H11BrO
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: -627.892017737 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7231 -0.5760 -0.0002 1.8168

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.8667 -101.0725 -104.6054 -12.1646 -0.0005 0.0009

JOB |

Energies

Energy Value Units
SCF Done: -627.892056841 Eh
Zero-point correction 0.205728 Eh
Thermal correction to Energy 0.219349 Eh
Thermal correction to Enthalpy 0.220293 Eh
Thermal correction to Gibbs Free Energy 0.164457 Eh
Sum of electronic and zero-point Energies -627.686329 Eh
Sum of electronic and thermal Energies -627.672708 Eh
Sum of electronic and thermal Enthalpies -627.671764 Eh
Sum of electronic and thermal Free Energies -627.727600 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2234 1.8030 -0.0002 1.8168

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.8681 -86.3457 -104.6053 6.8112 -0.0007 -0.0009

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