GENERAL INFO

Title: 000235995
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/136771
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: -475.608716550 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9287 -0.9375 0.3483 3.0947

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.4888 -73.9790 -83.9261 -1.8914 1.5361 -0.2475

JOB |

Energies

Energy Value Units
SCF Done: -475.608718931 Eh
Zero-point correction 0.180091 Eh
Thermal correction to Energy 0.192380 Eh
Thermal correction to Enthalpy 0.193325 Eh
Thermal correction to Gibbs Free Energy 0.139458 Eh
Sum of electronic and zero-point Energies -475.428628 Eh
Sum of electronic and thermal Energies -475.416339 Eh
Sum of electronic and thermal Enthalpies -475.415394 Eh
Sum of electronic and thermal Free Energies -475.469261 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9028 -0.8879 0.6018 3.0946

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.3108 -74.1227 -83.6911 -2.7618 2.0777 -0.8065

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