GENERAL INFO

Title: 000223077
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132125
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H2BrFN2O4
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: -752.417993428 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2403 -3.8057 0.5203 4.0364

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.8509 -88.0721 -86.7512 -5.2974 -2.4251 1.1407

JOB |

Energies

Energy Value Units
SCF Done: -752.418006553 Eh
Zero-point correction 0.081894 Eh
Thermal correction to Energy 0.094190 Eh
Thermal correction to Enthalpy 0.095134 Eh
Thermal correction to Gibbs Free Energy 0.040125 Eh
Sum of electronic and zero-point Energies -752.336112 Eh
Sum of electronic and thermal Energies -752.323817 Eh
Sum of electronic and thermal Enthalpies -752.322872 Eh
Sum of electronic and thermal Free Energies -752.377881 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3692 -3.2678 -0.0446 4.0365

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.4817 -94.9093 -86.2196 -7.4775 -2.0234 0.4741

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