GENERAL INFO

Title: 000252088
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154555
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H17BrN2O5
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: -889.206245017 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0427 -0.4790 -2.0177 3.6822

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.8588 -117.4073 -121.1590 -8.8242 -0.1494 -7.4784

JOB |

Energies

Energy Value Units
SCF Done: -889.206226108 Eh
Zero-point correction 0.275771 Eh
Thermal correction to Energy 0.296022 Eh
Thermal correction to Enthalpy 0.296966 Eh
Thermal correction to Gibbs Free Energy 0.224290 Eh
Sum of electronic and zero-point Energies -888.930456 Eh
Sum of electronic and thermal Energies -888.910204 Eh
Sum of electronic and thermal Enthalpies -888.909260 Eh
Sum of electronic and thermal Free Energies -888.981936 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1331 0.7156 1.7976 3.6823

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.3494 -113.8020 -122.6416 5.9619 3.1593 -7.7588

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