GENERAL INFO

Title: 000244921
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148856
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H10BrNO4
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: -755.231471091 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8636 0.3025 -0.0140 0.9151

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.3181 -103.1899 -103.7424 15.6810 -0.4372 0.1638

JOB |

Energies

Energy Value Units
SCF Done: -755.231467698 Eh
Zero-point correction 0.188956 Eh
Thermal correction to Energy 0.203511 Eh
Thermal correction to Enthalpy 0.204455 Eh
Thermal correction to Gibbs Free Energy 0.144687 Eh
Sum of electronic and zero-point Energies -755.042512 Eh
Sum of electronic and thermal Energies -755.027957 Eh
Sum of electronic and thermal Enthalpies -755.027013 Eh
Sum of electronic and thermal Free Energies -755.086781 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8514 0.3356 0.0016 0.9152

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.7920 -104.4529 -103.7336 15.6938 0.0110 0.0266

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