GENERAL INFO

Title: 000253331
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158275
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H13BrO
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: -667.127779862 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5718 1.2501 -1.8969 2.3426

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.2355 -110.9595 -109.5324 -5.8821 3.0302 1.4827

JOB |

Energies

Energy Value Units
SCF Done: -667.127767705 Eh
Zero-point correction 0.235645 Eh
Thermal correction to Energy 0.249735 Eh
Thermal correction to Enthalpy 0.250679 Eh
Thermal correction to Gibbs Free Energy 0.192128 Eh
Sum of electronic and zero-point Energies -666.892122 Eh
Sum of electronic and thermal Energies -666.878032 Eh
Sum of electronic and thermal Enthalpies -666.877088 Eh
Sum of electronic and thermal Free Energies -666.935640 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8281 1.3545 1.7227 2.3426

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.2182 -107.1494 -108.9939 7.7255 1.8378 0.2600

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