GENERAL INFO

Title: 000017864
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11414
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 10 Br 1 N 1
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: -226.233127113 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2244 -0.2614 0.3077 3.2496

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.5524 -46.1624 -48.7003 0.9472 0.7696 -0.5595

JOB |

Energies

Energy Value Units
SCF Done: -226.233149293 Eh
Zero-point correction 0.136476 Eh
Thermal correction to Energy 0.144791 Eh
Thermal correction to Enthalpy 0.145735 Eh
Thermal correction to Gibbs Free Energy 0.102124 Eh
Sum of electronic and zero-point Energies -226.096673 Eh
Sum of electronic and thermal Energies -226.088358 Eh
Sum of electronic and thermal Enthalpies -226.087414 Eh
Sum of electronic and thermal Free Energies -226.131026 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2432 0.0948 -0.1810 3.2496

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.3116 -45.9869 -48.8844 -0.0621 -1.0698 0.0630

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