GENERAL INFO

Title: 000260434
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159506
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H11BrO
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: -475.644552555 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4039 -1.3384 2.7526 3.3673

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.7952 -78.4438 -84.3899 4.4653 8.3515 0.2368

JOB |

Energies

Energy Value Units
SCF Done: -475.644501380 Eh
Zero-point correction 0.180305 Eh
Thermal correction to Energy 0.192753 Eh
Thermal correction to Enthalpy 0.193697 Eh
Thermal correction to Gibbs Free Energy 0.138636 Eh
Sum of electronic and zero-point Energies -475.464197 Eh
Sum of electronic and thermal Energies -475.451748 Eh
Sum of electronic and thermal Enthalpies -475.450804 Eh
Sum of electronic and thermal Free Energies -475.505865 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2173 1.1742 2.9115 3.3671

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.3859 -75.5900 -84.6377 6.0596 -8.0272 1.2127

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