GENERAL INFO

Title: 000180992
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106464
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 25 H 22 Br 1 Cl 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: -1738.41251948 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2693 -2.8123 0.6770 2.9052

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.8707 -191.1384 -203.0182 -8.9952 -3.5628 4.9995

JOB |

Energies

Energy Value Units
SCF Done: -1738.41263709 Eh
Zero-point correction 0.402512 Eh
Thermal correction to Energy 0.432021 Eh
Thermal correction to Enthalpy 0.432966 Eh
Thermal correction to Gibbs Free Energy 0.337528 Eh
Sum of electronic and zero-point Energies -1738.010125 Eh
Sum of electronic and thermal Energies -1737.980616 Eh
Sum of electronic and thermal Enthalpies -1737.979672 Eh
Sum of electronic and thermal Free Energies -1738.075110 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8505 -0.5052 0.2501 2.9057

Quadrupole moment

XX YY ZZ XY XZ YZ
-194.8129 -176.7327 -201.1128 -4.2012 4.5147 -2.0700

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