GENERAL INFO

Title: 000269326
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163678
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H14BrNO2
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: -683.377748543 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7729 3.1031 -0.1062 3.1997

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.9598 -102.5334 -108.3477 7.1272 -1.1137 -0.6063

JOB |

Energies

Energy Value Units
SCF Done: -683.377779755 Eh
Zero-point correction 0.234123 Eh
Thermal correction to Energy 0.250328 Eh
Thermal correction to Enthalpy 0.251272 Eh
Thermal correction to Gibbs Free Energy 0.187994 Eh
Sum of electronic and zero-point Energies -683.143657 Eh
Sum of electronic and thermal Energies -683.127452 Eh
Sum of electronic and thermal Enthalpies -683.126507 Eh
Sum of electronic and thermal Free Energies -683.189785 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4617 -3.1658 0.0186 3.1993

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.9075 -102.7921 -108.4018 -12.0398 -0.0075 0.0160

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