GENERAL INFO

Title: 000254528
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157237
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H12BrClO3
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: -1124.55922347 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1424 1.7373 -2.0339 5.7965

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.3747 -113.8688 -113.9946 7.0867 0.2568 -1.2792

JOB |

Energies

Energy Value Units
SCF Done: -1124.55916616 Eh
Zero-point correction 0.207516 Eh
Thermal correction to Energy 0.224437 Eh
Thermal correction to Enthalpy 0.225382 Eh
Thermal correction to Gibbs Free Energy 0.157100 Eh
Sum of electronic and zero-point Energies -1124.351650 Eh
Sum of electronic and thermal Energies -1124.334729 Eh
Sum of electronic and thermal Enthalpies -1124.333785 Eh
Sum of electronic and thermal Free Energies -1124.402066 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6744 3.1126 -1.4318 5.7955

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.0567 -111.4817 -114.0495 -0.0921 -1.4728 -2.7439

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