GENERAL INFO

Title: 000246072
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151940
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H10Br2O4
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: -637.743714813 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0017 0.0065 -3.6405 3.6405

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.0477 -111.6182 -100.8111 -11.9697 -0.0201 -0.0242

JOB |

Energies

Energy Value Units
SCF Done: -637.743659006 Eh
Zero-point correction 0.171153 Eh
Thermal correction to Energy 0.187274 Eh
Thermal correction to Enthalpy 0.188219 Eh
Thermal correction to Gibbs Free Energy 0.120152 Eh
Sum of electronic and zero-point Energies -637.572506 Eh
Sum of electronic and thermal Energies -637.556385 Eh
Sum of electronic and thermal Enthalpies -637.555440 Eh
Sum of electronic and thermal Free Energies -637.623507 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0016 -3.6401 0.0031 3.6401

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.9992 -96.7903 -108.6657 0.0092 15.0901 -0.0161

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