GENERAL INFO

Title: 000299682
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187865
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H16Br2N2O
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: -753.616551129 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5822 -4.4371 1.3822 4.9094

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.2336 -130.6023 -132.4996 -2.1310 11.5073 -3.3904

JOB |

Energies

Energy Value Units
SCF Done: -753.616537570 Eh
Zero-point correction 0.274406 Eh
Thermal correction to Energy 0.293318 Eh
Thermal correction to Enthalpy 0.294262 Eh
Thermal correction to Gibbs Free Energy 0.222258 Eh
Sum of electronic and zero-point Energies -753.342132 Eh
Sum of electronic and thermal Energies -753.323220 Eh
Sum of electronic and thermal Enthalpies -753.322276 Eh
Sum of electronic and thermal Free Energies -753.394279 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1858 4.1211 -2.3903 4.9095

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.6459 -133.1704 -127.6708 -8.2758 -7.9646 -2.1919

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