GENERAL INFO

Title: 000236261
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/136537
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H11BrO4
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: -891.351478924 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9629 -1.3685 -3.0077 3.4419

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.6242 -126.6155 -116.5853 -17.0245 3.9419 -8.5085

JOB |

Energies

Energy Value Units
SCF Done: -891.351422278 Eh
Zero-point correction 0.221083 Eh
Thermal correction to Energy 0.239792 Eh
Thermal correction to Enthalpy 0.240736 Eh
Thermal correction to Gibbs Free Energy 0.170651 Eh
Sum of electronic and zero-point Energies -891.130340 Eh
Sum of electronic and thermal Energies -891.111630 Eh
Sum of electronic and thermal Enthalpies -891.110686 Eh
Sum of electronic and thermal Free Energies -891.180772 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4172 -2.8985 1.8082 3.4417

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.0413 -128.9046 -112.5018 16.9240 11.4285 1.2388

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