GENERAL INFO

Title: 000197659
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120703
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 19 Br 1 N 2 O 6
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: -1041.64480920 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4410 0.0191 0.5712 1.5502

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.4447 -148.4791 -125.2593 -15.1442 -12.5131 1.0338

JOB |

Energies

Energy Value Units
SCF Done: -1041.64474882 Eh
Zero-point correction 0.313961 Eh
Thermal correction to Energy 0.335671 Eh
Thermal correction to Enthalpy 0.336615 Eh
Thermal correction to Gibbs Free Energy 0.263169 Eh
Sum of electronic and zero-point Energies -1041.330788 Eh
Sum of electronic and thermal Energies -1041.309078 Eh
Sum of electronic and thermal Enthalpies -1041.308134 Eh
Sum of electronic and thermal Free Energies -1041.381579 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4388 0.4924 0.2998 1.5500

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.4096 -142.0036 -123.2876 -7.4809 13.7425 3.9843

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