GENERAL INFO

Title: 000243228
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147887
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H16BrNO3
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: -911.857243985 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.7644 -2.0318 -1.8535 8.2371

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.6921 -129.9052 -136.5140 -6.1761 17.9761 2.1228

JOB |

Energies

Energy Value Units
SCF Done: -911.857115738 Eh
Zero-point correction 0.282784 Eh
Thermal correction to Energy 0.303024 Eh
Thermal correction to Enthalpy 0.303968 Eh
Thermal correction to Gibbs Free Energy 0.230520 Eh
Sum of electronic and zero-point Energies -911.574331 Eh
Sum of electronic and thermal Energies -911.554092 Eh
Sum of electronic and thermal Enthalpies -911.553148 Eh
Sum of electronic and thermal Free Energies -911.626596 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.0545 -0.9377 1.4428 8.2363

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.4428 -132.0241 -132.6065 15.1007 13.9667 -4.2466

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