GENERAL INFO

Title: 000230783
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140518
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H11BrO2
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: -664.950650291 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8748 0.0625 -1.7112 6.1193

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.3641 -93.4067 -105.1490 -13.3993 -8.4900 -1.1561

JOB |

Energies

Energy Value Units
SCF Done: -664.950639140 Eh
Zero-point correction 0.204120 Eh
Thermal correction to Energy 0.218465 Eh
Thermal correction to Enthalpy 0.219409 Eh
Thermal correction to Gibbs Free Energy 0.161022 Eh
Sum of electronic and zero-point Energies -664.746519 Eh
Sum of electronic and thermal Energies -664.732174 Eh
Sum of electronic and thermal Enthalpies -664.731230 Eh
Sum of electronic and thermal Free Energies -664.789618 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7739 0.9831 1.7722 6.1193

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.9888 -98.0939 -104.4538 14.2274 4.0251 -3.6943

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