GENERAL INFO

Title: 000292448
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181119
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H14BrNO3
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: -758.520807718 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0975 1.6489 -2.3374 4.2162

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.3621 -116.5821 -112.6554 2.1178 -12.3711 -1.2830

JOB |

Energies

Energy Value Units
SCF Done: -758.520789513 Eh
Zero-point correction 0.239947 Eh
Thermal correction to Energy 0.257481 Eh
Thermal correction to Enthalpy 0.258425 Eh
Thermal correction to Gibbs Free Energy 0.190373 Eh
Sum of electronic and zero-point Energies -758.280843 Eh
Sum of electronic and thermal Energies -758.263309 Eh
Sum of electronic and thermal Enthalpies -758.262364 Eh
Sum of electronic and thermal Free Energies -758.330416 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5131 2.2546 0.5926 4.2162

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.4721 -106.4975 -116.2096 12.5367 -5.6335 -3.9402

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