GENERAL INFO

Title: 000154386
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97728
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 15 Br 1 O 1
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: -858.572550899 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9625 0.9823 1.6553 2.1521

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.8838 -133.9120 -129.0789 -7.3830 11.6912 -1.9245

JOB |

Energies

Energy Value Units
SCF Done: -858.572569178 Eh
Zero-point correction 0.283646 Eh
Thermal correction to Energy 0.302618 Eh
Thermal correction to Enthalpy 0.303562 Eh
Thermal correction to Gibbs Free Energy 0.234096 Eh
Sum of electronic and zero-point Energies -858.288924 Eh
Sum of electronic and thermal Energies -858.269951 Eh
Sum of electronic and thermal Enthalpies -858.269007 Eh
Sum of electronic and thermal Free Energies -858.338473 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7631 1.2150 1.6037 2.1518

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.2170 -132.0649 -130.1018 -7.6142 11.5825 -1.0082

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