GENERAL INFO

Title: 000233577
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138633
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H11BrO
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: -665.899875212 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8292 -0.1942 -2.2811 2.4349

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.6034 -108.4170 -109.8116 -3.1998 -1.7064 1.1757

JOB |

Energies

Energy Value Units
SCF Done: -665.899862918 Eh
Zero-point correction 0.210568 Eh
Thermal correction to Energy 0.225266 Eh
Thermal correction to Enthalpy 0.226210 Eh
Thermal correction to Gibbs Free Energy 0.165669 Eh
Sum of electronic and zero-point Energies -665.689294 Eh
Sum of electronic and thermal Energies -665.674597 Eh
Sum of electronic and thermal Enthalpies -665.673653 Eh
Sum of electronic and thermal Free Energies -665.734194 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8232 -1.3492 1.8526 2.4352

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.5490 -107.8775 -110.2386 3.5908 0.3720 0.0782

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