GENERAL INFO

Title: 000294509
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186215
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H12BrNO3
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: -719.310813202 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6620 3.3155 1.2926 3.6196

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.5046 -102.5761 -108.2656 -7.5944 1.2601 -1.8890

JOB |

Energies

Energy Value Units
SCF Done: -719.310837889 Eh
Zero-point correction 0.212643 Eh
Thermal correction to Energy 0.228589 Eh
Thermal correction to Enthalpy 0.229534 Eh
Thermal correction to Gibbs Free Energy 0.165110 Eh
Sum of electronic and zero-point Energies -719.098195 Eh
Sum of electronic and thermal Energies -719.082249 Eh
Sum of electronic and thermal Enthalpies -719.081304 Eh
Sum of electronic and thermal Free Energies -719.145728 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0163 -2.9139 -1.8907 3.6192

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.5292 -98.2351 -108.8937 6.8956 -3.9487 -0.7031

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