GENERAL INFO

Title: 000036537
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23772
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 19 Br 1 N 2 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: -817.181710866 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4836 1.7231 -2.7606 4.7671

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.1214 -118.5512 -122.0159 3.6050 -1.7401 -3.5221

JOB |

Energies

Energy Value Units
SCF Done: -817.181642106 Eh
Zero-point correction 0.310583 Eh
Thermal correction to Energy 0.329528 Eh
Thermal correction to Enthalpy 0.330472 Eh
Thermal correction to Gibbs Free Energy 0.260259 Eh
Sum of electronic and zero-point Energies -816.871059 Eh
Sum of electronic and thermal Energies -816.852114 Eh
Sum of electronic and thermal Enthalpies -816.851170 Eh
Sum of electronic and thermal Free Energies -816.921383 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5734 -2.3560 2.0986 4.7669

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.5511 -116.5030 -123.5548 -0.8746 -1.5210 -2.6950

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