GENERAL INFO

Title: 000259562
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160131
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H10BrNO4
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: -602.976975443 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3347 -2.2344 -0.5304 2.3208

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.2774 -77.6911 -89.9347 -0.7573 -4.3598 -5.4620

JOB |

Energies

Energy Value Units
SCF Done: -602.976960420 Eh
Zero-point correction 0.164940 Eh
Thermal correction to Energy 0.178623 Eh
Thermal correction to Enthalpy 0.179567 Eh
Thermal correction to Gibbs Free Energy 0.121035 Eh
Sum of electronic and zero-point Energies -602.812020 Eh
Sum of electronic and thermal Energies -602.798338 Eh
Sum of electronic and thermal Enthalpies -602.797393 Eh
Sum of electronic and thermal Free Energies -602.855925 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0138 1.7000 -1.2117 2.3208

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.9358 -89.1672 -77.3746 1.1045 -0.5608 -7.1513

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