GENERAL INFO

Title: 000256542
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162663
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H13BrO
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: -705.167749689 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6876 2.4477 0.3779 4.4421

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.9939 -109.9752 -120.9415 -1.0525 0.0377 1.4166

JOB |

Energies

Energy Value Units
SCF Done: -705.167729076 Eh
Zero-point correction 0.237278 Eh
Thermal correction to Energy 0.254102 Eh
Thermal correction to Enthalpy 0.255046 Eh
Thermal correction to Gibbs Free Energy 0.187205 Eh
Sum of electronic and zero-point Energies -704.930451 Eh
Sum of electronic and thermal Energies -704.913627 Eh
Sum of electronic and thermal Enthalpies -704.912683 Eh
Sum of electronic and thermal Free Energies -704.980524 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5181 -2.7118 0.0702 4.4425

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.6016 -110.3283 -121.1126 -4.4478 0.3568 0.1163

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