GENERAL INFO

Title: 000285892
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178977
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H19BrO4
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: -1200.61414040 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1316 0.9369 -0.1370 1.4755

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.6588 -168.4373 -173.0897 2.8371 11.2149 -0.1117

JOB |

Energies

Energy Value Units
SCF Done: -1200.61413254 Eh
Zero-point correction 0.355564 Eh
Thermal correction to Energy 0.382140 Eh
Thermal correction to Enthalpy 0.383085 Eh
Thermal correction to Gibbs Free Energy 0.294715 Eh
Sum of electronic and zero-point Energies -1200.258569 Eh
Sum of electronic and thermal Energies -1200.231992 Eh
Sum of electronic and thermal Enthalpies -1200.231048 Eh
Sum of electronic and thermal Free Energies -1200.319418 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1618 -0.9052 0.0906 1.4756

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.4028 -167.6797 -173.0561 -3.5160 -11.4401 0.4818

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