GENERAL INFO

Title: 000190103
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116644
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 17 Br 1 O 2
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: -1011.03601893 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1204 0.3705 0.1672 4.1404

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.2050 -143.4691 -147.3749 -3.1433 -1.3161 -7.6542

JOB |

Energies

Energy Value Units
SCF Done: -1011.03603181 Eh
Zero-point correction 0.322790 Eh
Thermal correction to Energy 0.343828 Eh
Thermal correction to Enthalpy 0.344772 Eh
Thermal correction to Gibbs Free Energy 0.269667 Eh
Sum of electronic and zero-point Energies -1010.713242 Eh
Sum of electronic and thermal Energies -1010.692204 Eh
Sum of electronic and thermal Enthalpies -1010.691259 Eh
Sum of electronic and thermal Free Energies -1010.766364 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1172 -0.4015 -0.1809 4.1406

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.6221 -142.0846 -148.8265 2.9190 1.4116 -7.1374

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