GENERAL INFO

Title: 000244391
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149265
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H8BrClO2
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: -970.932927307 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4821 -1.2274 -0.5897 2.0126

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.4158 -97.8426 -91.3880 -1.4201 -5.6667 4.8602

JOB |

Energies

Energy Value Units
SCF Done: -970.932891102 Eh
Zero-point correction 0.148721 Eh
Thermal correction to Energy 0.161561 Eh
Thermal correction to Enthalpy 0.162505 Eh
Thermal correction to Gibbs Free Energy 0.106273 Eh
Sum of electronic and zero-point Energies -970.784170 Eh
Sum of electronic and thermal Energies -970.771330 Eh
Sum of electronic and thermal Enthalpies -970.770386 Eh
Sum of electronic and thermal Free Energies -970.826618 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4137 -0.8971 -1.1177 2.0131

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.7674 -100.4106 -88.7559 3.8581 -5.1698 -1.2353

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