GENERAL INFO

Title: 000148924
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79923
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 19 Br 1 O 4
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: -1162.58650085 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3602 -2.2264 -4.7906 5.2949

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.9612 -150.5340 -176.3486 6.8037 11.1457 -6.7644

JOB |

Energies

Energy Value Units
SCF Done: -1162.58648259 Eh
Zero-point correction 0.353028 Eh
Thermal correction to Energy 0.377820 Eh
Thermal correction to Enthalpy 0.378764 Eh
Thermal correction to Gibbs Free Energy 0.293985 Eh
Sum of electronic and zero-point Energies -1162.233455 Eh
Sum of electronic and thermal Energies -1162.208663 Eh
Sum of electronic and thermal Enthalpies -1162.207718 Eh
Sum of electronic and thermal Free Energies -1162.292498 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3705 3.2168 -4.1891 5.2946

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.8797 -152.2626 -170.7755 8.3594 -8.4179 9.5318

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