GENERAL INFO

Title: 000229010
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141901
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H11BrO3
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: -778.161884335 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2366 3.6382 -0.3598 4.8827

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.3953 -116.3398 -116.5279 9.6230 -0.6872 -6.8423

JOB |

Energies

Energy Value Units
SCF Done: -778.161893341 Eh
Zero-point correction 0.212726 Eh
Thermal correction to Energy 0.228600 Eh
Thermal correction to Enthalpy 0.229544 Eh
Thermal correction to Gibbs Free Energy 0.167663 Eh
Sum of electronic and zero-point Energies -777.949167 Eh
Sum of electronic and thermal Energies -777.933294 Eh
Sum of electronic and thermal Enthalpies -777.932349 Eh
Sum of electronic and thermal Free Energies -777.994230 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7496 -3.8701 1.1411 4.8826

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.0272 -120.3576 -114.0697 -12.0380 2.4643 -5.9769

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