GENERAL INFO

Title: 000260436
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159499
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: -475.644388089 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5957 -0.9424 -2.4756 2.7150

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.7150 -75.8320 -84.5566 9.2701 -9.8000 1.1524

JOB |

Energies

Energy Value Units
SCF Done: -475.644441058 Eh
Zero-point correction 0.180087 Eh
Thermal correction to Energy 0.192684 Eh
Thermal correction to Enthalpy 0.193628 Eh
Thermal correction to Gibbs Free Energy 0.136887 Eh
Sum of electronic and zero-point Energies -475.464354 Eh
Sum of electronic and thermal Energies -475.451757 Eh
Sum of electronic and thermal Enthalpies -475.450813 Eh
Sum of electronic and thermal Free Energies -475.507554 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6831 0.2949 2.6109 2.7148

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.7348 -72.1714 -84.0426 -7.0130 10.4359 1.8758

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