GENERAL INFO

Title: 000171557
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107951
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 16 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: -759.709610708 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5035 -1.2731 0.0853 1.3717

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.1970 -100.7442 -106.6215 0.3291 -1.0099 4.3033

JOB |

Energies

Energy Value Units
SCF Done: -759.709603597 Eh
Zero-point correction 0.261764 Eh
Thermal correction to Energy 0.280311 Eh
Thermal correction to Enthalpy 0.281256 Eh
Thermal correction to Gibbs Free Energy 0.211296 Eh
Sum of electronic and zero-point Energies -759.447839 Eh
Sum of electronic and thermal Energies -759.429292 Eh
Sum of electronic and thermal Enthalpies -759.428348 Eh
Sum of electronic and thermal Free Energies -759.498307 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3577 -1.3138 0.1655 1.3717

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.5789 -104.1149 -104.8243 2.6014 -1.9624 -5.0197

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