GENERAL INFO

Title: 000035106
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26671
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 16 Br 1 N 5
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: -638.882438069 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0920 -5.6878 0.5347 5.8163

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.7122 -107.8039 -100.9099 1.6875 0.8527 0.7146

JOB |

Energies

Energy Value Units
SCF Done: -638.882491224 Eh
Zero-point correction 0.252873 Eh
Thermal correction to Energy 0.269937 Eh
Thermal correction to Enthalpy 0.270881 Eh
Thermal correction to Gibbs Free Energy 0.205826 Eh
Sum of electronic and zero-point Energies -638.629618 Eh
Sum of electronic and thermal Energies -638.612554 Eh
Sum of electronic and thermal Enthalpies -638.611610 Eh
Sum of electronic and thermal Free Energies -638.676665 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6050 1.5213 0.3033 5.8157

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.3942 -83.9266 -100.8541 7.3706 -0.3443 -0.8223

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