GENERAL INFO

Title: 000294507
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186218
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H15BrN2O4
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: -774.842623885 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3561 -1.9693 1.2930 4.1004

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.7827 -105.4628 -110.8458 -7.0317 -20.3138 4.3428

JOB |

Energies

Energy Value Units
SCF Done: -774.842626956 Eh
Zero-point correction 0.241827 Eh
Thermal correction to Energy 0.260701 Eh
Thermal correction to Enthalpy 0.261645 Eh
Thermal correction to Gibbs Free Energy 0.190021 Eh
Sum of electronic and zero-point Energies -774.600800 Eh
Sum of electronic and thermal Energies -774.581926 Eh
Sum of electronic and thermal Enthalpies -774.580982 Eh
Sum of electronic and thermal Free Energies -774.652606 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2822 2.4405 -0.2909 4.1005

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.9532 -106.5235 -108.8623 -4.3547 21.5819 3.9622

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