GENERAL INFO

Title: 000275850
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173153
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H7BrO3
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: -623.524917197 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8497 2.5474 2.1257 3.7986

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.2978 -90.0608 -95.7671 2.2653 1.9170 0.8399

JOB |

Energies

Energy Value Units
SCF Done: -623.524905200 Eh
Zero-point correction 0.143735 Eh
Thermal correction to Energy 0.156753 Eh
Thermal correction to Enthalpy 0.157697 Eh
Thermal correction to Gibbs Free Energy 0.101008 Eh
Sum of electronic and zero-point Energies -623.381171 Eh
Sum of electronic and thermal Energies -623.368152 Eh
Sum of electronic and thermal Enthalpies -623.367208 Eh
Sum of electronic and thermal Free Energies -623.423897 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5182 -2.5462 2.3747 3.7983

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.9294 -97.3448 -89.8603 0.6457 0.3555 -0.7684

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