GENERAL INFO

Title: 000226739
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143764
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H14BrNO4
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: -795.644690204 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1295 0.1161 0.0606 2.1335

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.2893 -114.4418 -108.6608 -17.0180 0.8012 0.0534

JOB |

Energies

Energy Value Units
SCF Done: -795.644668512 Eh
Zero-point correction 0.236534 Eh
Thermal correction to Energy 0.255737 Eh
Thermal correction to Enthalpy 0.256681 Eh
Thermal correction to Gibbs Free Energy 0.184936 Eh
Sum of electronic and zero-point Energies -795.408135 Eh
Sum of electronic and thermal Energies -795.388932 Eh
Sum of electronic and thermal Enthalpies -795.387988 Eh
Sum of electronic and thermal Free Energies -795.459733 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1314 -0.0855 0.0365 2.1334

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.4375 -113.8797 -108.6534 -16.0864 0.0286 -0.0605

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