GENERAL INFO

Title: 000246775
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151453
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H16BrNO2
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: -570.406156830 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8670 2.4063 0.2333 2.5683

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.2350 -85.6898 -92.0438 -4.4322 -0.6910 -1.2654

JOB |

Energies

Energy Value Units
SCF Done: -570.406186437 Eh
Zero-point correction 0.242293 Eh
Thermal correction to Energy 0.256607 Eh
Thermal correction to Enthalpy 0.257551 Eh
Thermal correction to Gibbs Free Energy 0.200151 Eh
Sum of electronic and zero-point Energies -570.163893 Eh
Sum of electronic and thermal Energies -570.149579 Eh
Sum of electronic and thermal Enthalpies -570.148635 Eh
Sum of electronic and thermal Free Energies -570.206036 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7476 -0.5289 2.3991 2.5680

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.2608 -92.6554 -86.1017 1.2880 -3.9027 1.4567

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