GENERAL INFO

Title: 000206120
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124307
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H12BrNO4
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: -794.404649100 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1165 2.9851 -1.4051 3.4831

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.8856 -111.5539 -107.7807 -9.0860 -13.5197 3.6318

JOB |

Energies

Energy Value Units
SCF Done: -794.404707208 Eh
Zero-point correction 0.216460 Eh
Thermal correction to Energy 0.233248 Eh
Thermal correction to Enthalpy 0.234192 Eh
Thermal correction to Gibbs Free Energy 0.168853 Eh
Sum of electronic and zero-point Energies -794.188247 Eh
Sum of electronic and thermal Energies -794.171459 Eh
Sum of electronic and thermal Enthalpies -794.170515 Eh
Sum of electronic and thermal Free Energies -794.235854 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4931 -2.6555 1.6890 3.4833

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.6913 -110.1733 -108.2609 10.4646 10.6910 6.4368

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