GENERAL INFO

Title: 000187246
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111885
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: -1162.59525386 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4101 0.2666 4.7636 4.7887

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.3512 -149.8651 -176.4054 0.6391 -12.3692 0.9050

JOB |

Energies

Energy Value Units
SCF Done: -1162.59524545 Eh
Zero-point correction 0.353854 Eh
Thermal correction to Energy 0.378221 Eh
Thermal correction to Enthalpy 0.379166 Eh
Thermal correction to Gibbs Free Energy 0.297855 Eh
Sum of electronic and zero-point Energies -1162.241392 Eh
Sum of electronic and thermal Energies -1162.217024 Eh
Sum of electronic and thermal Enthalpies -1162.216080 Eh
Sum of electronic and thermal Free Energies -1162.297391 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4551 -1.9043 -4.3694 4.7880

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.4682 -151.1935 -171.9477 2.7883 11.2458 -6.2112

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