GENERAL INFO

Title: 000286285
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178656
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H15BrO5
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: -1006.87179167 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2995 -3.4509 -2.9958 7.7825

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.6587 -149.2257 -128.8017 19.3267 2.3749 3.1497

JOB |

Energies

Energy Value Units
SCF Done: -1006.87179676 Eh
Zero-point correction 0.273395 Eh
Thermal correction to Energy 0.295893 Eh
Thermal correction to Enthalpy 0.296837 Eh
Thermal correction to Gibbs Free Energy 0.218835 Eh
Sum of electronic and zero-point Energies -1006.598402 Eh
Sum of electronic and thermal Energies -1006.575904 Eh
Sum of electronic and thermal Enthalpies -1006.574960 Eh
Sum of electronic and thermal Free Energies -1006.652962 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1136 -3.6051 -3.1929 7.7825

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.4803 -152.8856 -127.1316 16.8120 -1.1929 2.1374

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