GENERAL INFO

Title: 000257944
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161390
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H9BrO
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: -436.348281625 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7572 1.0377 0.2859 2.9598

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.2065 -66.5262 -79.3330 -4.4030 -0.4814 1.1504

JOB |

Energies

Energy Value Units
SCF Done: -436.348272923 Eh
Zero-point correction 0.151869 Eh
Thermal correction to Energy 0.162041 Eh
Thermal correction to Enthalpy 0.162985 Eh
Thermal correction to Gibbs Free Energy 0.114268 Eh
Sum of electronic and zero-point Energies -436.196404 Eh
Sum of electronic and thermal Energies -436.186232 Eh
Sum of electronic and thermal Enthalpies -436.185288 Eh
Sum of electronic and thermal Free Energies -436.234004 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7361 -1.1289 -0.0022 2.9599

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.0417 -66.3685 -79.4449 5.2465 0.0074 -0.0145

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