GENERAL INFO

Title: 000056653
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36333
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 20 Br 1 N 1 O 3
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: -838.183874461 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2854 2.1685 1.9999 5.2026

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.4006 -121.1448 -127.6760 -3.7671 -6.0257 -1.0011

JOB |

Energies

Energy Value Units
SCF Done: -838.183854346 Eh
Zero-point correction 0.316114 Eh
Thermal correction to Energy 0.337543 Eh
Thermal correction to Enthalpy 0.338487 Eh
Thermal correction to Gibbs Free Energy 0.259807 Eh
Sum of electronic and zero-point Energies -837.867740 Eh
Sum of electronic and thermal Energies -837.846312 Eh
Sum of electronic and thermal Enthalpies -837.845367 Eh
Sum of electronic and thermal Free Energies -837.924047 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1629 -2.7017 -1.5611 5.2025

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.4328 -122.4833 -126.5068 7.3066 6.4410 -2.3980

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