GENERAL INFO

Title: 000254297
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157569
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H20BrNO6
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: -1215.92567103 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.5830 -0.0434 0.1075 7.5838

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.7157 -144.8655 -165.0191 2.5245 -9.7165 0.3356

JOB |

Energies

Energy Value Units
SCF Done: -1215.92563006 Eh
Zero-point correction 0.352269 Eh
Thermal correction to Energy 0.379239 Eh
Thermal correction to Enthalpy 0.380183 Eh
Thermal correction to Gibbs Free Energy 0.290569 Eh
Sum of electronic and zero-point Energies -1215.573361 Eh
Sum of electronic and thermal Energies -1215.546391 Eh
Sum of electronic and thermal Enthalpies -1215.545447 Eh
Sum of electronic and thermal Free Energies -1215.635061 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.1384 1.9193 -1.6976 7.5843

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.4129 -149.5837 -160.2573 7.2578 7.4757 -5.3280

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