GENERAL INFO

Title: 000058093
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35555
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 13 Br 1 O 1
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: -438.658459066 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9626 1.5158 -1.6106 2.4121

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.0179 -67.3519 -77.8748 -0.7452 -1.9214 1.2515

JOB |

Energies

Energy Value Units
SCF Done: -438.658440652 Eh
Zero-point correction 0.193323 Eh
Thermal correction to Energy 0.207350 Eh
Thermal correction to Enthalpy 0.208294 Eh
Thermal correction to Gibbs Free Energy 0.150217 Eh
Sum of electronic and zero-point Energies -438.465118 Eh
Sum of electronic and thermal Energies -438.451091 Eh
Sum of electronic and thermal Enthalpies -438.450146 Eh
Sum of electronic and thermal Free Energies -438.508224 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7047 0.5956 -1.5997 2.4124

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.2381 -70.9216 -77.7383 -5.4964 -0.9276 -0.7771

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