GENERAL INFO

Title: 000294342
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190050
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: -795.515457805 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6972 -1.5247 2.3977 2.9258

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.5278 -107.8177 -103.9492 -14.3145 4.7271 2.2064

JOB |

Energies

Energy Value Units
SCF Done: -795.515420262 Eh
Zero-point correction 0.234187 Eh
Thermal correction to Energy 0.252976 Eh
Thermal correction to Enthalpy 0.253920 Eh
Thermal correction to Gibbs Free Energy 0.185752 Eh
Sum of electronic and zero-point Energies -795.281233 Eh
Sum of electronic and thermal Energies -795.262444 Eh
Sum of electronic and thermal Enthalpies -795.261500 Eh
Sum of electronic and thermal Free Energies -795.329668 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3415 0.6412 2.5200 2.9260

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.7232 -100.9756 -112.5323 -2.7870 15.0084 0.3578

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