GENERAL INFO

Title: 000137870
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70665
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 15 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: -516.088042371 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9236 0.0293 0.1073 1.9268

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.1560 -84.7499 -90.6610 -6.0899 2.2776 -1.3376

JOB |

Energies

Energy Value Units
SCF Done: -516.088088244 Eh
Zero-point correction 0.232067 Eh
Thermal correction to Energy 0.246408 Eh
Thermal correction to Enthalpy 0.247352 Eh
Thermal correction to Gibbs Free Energy 0.187323 Eh
Sum of electronic and zero-point Energies -515.856021 Eh
Sum of electronic and thermal Energies -515.841680 Eh
Sum of electronic and thermal Enthalpies -515.840736 Eh
Sum of electronic and thermal Free Energies -515.900765 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9246 -0.0933 0.0271 1.9270

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.6078 -83.9149 -90.9039 -5.5344 -0.1492 -0.0594

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