GENERAL INFO

Title: 000250583
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155916
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H14BrNO4
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: -871.713967077 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3744 4.1019 1.4654 4.9610

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.6953 -130.4078 -113.1127 3.7696 -4.2213 6.4004

JOB |

Energies

Energy Value Units
SCF Done: -871.713956449 Eh
Zero-point correction 0.252118 Eh
Thermal correction to Energy 0.269222 Eh
Thermal correction to Enthalpy 0.270166 Eh
Thermal correction to Gibbs Free Energy 0.205323 Eh
Sum of electronic and zero-point Energies -871.461838 Eh
Sum of electronic and thermal Energies -871.444735 Eh
Sum of electronic and thermal Enthalpies -871.443791 Eh
Sum of electronic and thermal Free Energies -871.508634 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5496 -1.9203 -3.7982 4.9613

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.0370 -127.2350 -116.1006 -5.8463 -3.2881 -10.7125

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