GENERAL INFO

Title: 000068953
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42938
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 9 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: -739.874869535 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5057 0.6692 -0.5335 1.7320

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.4806 -123.2440 -107.7637 7.9211 1.1503 -4.7991

JOB |

Energies

Energy Value Units
SCF Done: -739.874844366 Eh
Zero-point correction 0.192724 Eh
Thermal correction to Energy 0.206507 Eh
Thermal correction to Enthalpy 0.207451 Eh
Thermal correction to Gibbs Free Energy 0.149831 Eh
Sum of electronic and zero-point Energies -739.682120 Eh
Sum of electronic and thermal Energies -739.668337 Eh
Sum of electronic and thermal Enthalpies -739.667393 Eh
Sum of electronic and thermal Free Energies -739.725014 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4672 0.7377 0.5525 1.7327

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.4606 -122.1559 -106.7774 -10.0580 1.2539 1.8243

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