GENERAL INFO

Title: 000176833
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105384
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 20 Br 1 N 1 O 4
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: -951.459709737 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4858 3.1971 2.1991 6.7195

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.3770 -141.3517 -136.6358 1.6919 3.4080 6.6628

JOB |

Energies

Energy Value Units
SCF Done: -951.459673803 Eh
Zero-point correction 0.327419 Eh
Thermal correction to Energy 0.349575 Eh
Thermal correction to Enthalpy 0.350519 Eh
Thermal correction to Gibbs Free Energy 0.272742 Eh
Sum of electronic and zero-point Energies -951.132255 Eh
Sum of electronic and thermal Energies -951.110099 Eh
Sum of electronic and thermal Enthalpies -951.109155 Eh
Sum of electronic and thermal Free Energies -951.186932 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6584 2.9462 -2.1117 6.7199

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.2966 -139.3647 -137.5917 0.5188 1.4387 -7.1888

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