GENERAL INFO

Title: 000230956
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140466
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H11BrO2
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: -703.022244926 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3789 0.9319 0.9630 3.6350

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.1233 -105.2390 -106.3285 0.0068 -0.6884 7.4273

JOB |

Energies

Energy Value Units
SCF Done: -703.022210201 Eh
Zero-point correction 0.208457 Eh
Thermal correction to Energy 0.223700 Eh
Thermal correction to Enthalpy 0.224644 Eh
Thermal correction to Gibbs Free Energy 0.161994 Eh
Sum of electronic and zero-point Energies -702.813753 Eh
Sum of electronic and thermal Energies -702.798510 Eh
Sum of electronic and thermal Enthalpies -702.797566 Eh
Sum of electronic and thermal Free Energies -702.860217 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3036 -1.5154 -0.0158 3.6346

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.1777 -98.2553 -113.2449 -2.0390 -0.0606 -0.2414

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