GENERAL INFO

Title: 000243567
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147601
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H16Br2N2O2
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: -638.515246201 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0048 3.8967 0.0186 3.8967

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.0270 -117.7769 -106.8508 -0.0152 6.1719 -0.0010

JOB |

Energies

Energy Value Units
SCF Done: -638.515264667 Eh
Zero-point correction 0.248981 Eh
Thermal correction to Energy 0.267376 Eh
Thermal correction to Enthalpy 0.268320 Eh
Thermal correction to Gibbs Free Energy 0.194457 Eh
Sum of electronic and zero-point Energies -638.266284 Eh
Sum of electronic and thermal Energies -638.247889 Eh
Sum of electronic and thermal Enthalpies -638.246945 Eh
Sum of electronic and thermal Free Energies -638.320807 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0042 -3.8965 0.0224 3.8966

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.5671 -121.6889 -106.3115 -0.0131 -2.8373 0.0232

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