GENERAL INFO

Title: 000002429
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/268
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 20 Br 1 N 5 O 2
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: -981.775996300 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4233 2.5322 0.6462 3.5640

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.8276 -123.2411 -143.3604 12.6133 -0.0954 -2.4193

JOB |

Energies

Energy Value Units
SCF Done: -981.776018629 Eh
Zero-point correction 0.334723 Eh
Thermal correction to Energy 0.357244 Eh
Thermal correction to Enthalpy 0.358189 Eh
Thermal correction to Gibbs Free Energy 0.281140 Eh
Sum of electronic and zero-point Energies -981.441295 Eh
Sum of electronic and thermal Energies -981.418774 Eh
Sum of electronic and thermal Enthalpies -981.417830 Eh
Sum of electronic and thermal Free Energies -981.494879 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0531 -2.8652 -0.5270 3.5640

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.3250 -119.9121 -142.9141 -5.0015 0.5968 -2.9860

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