GENERAL INFO

Title: 000130270
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66724
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 15 Br 1 N 2 O 4
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: -888.962353650 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6006 -0.5061 0.2739 5.6301

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.0089 -128.1356 -128.7825 6.6172 2.7497 10.2424

JOB |

Energies

Energy Value Units
SCF Done: -888.962386214 Eh
Zero-point correction 0.261609 Eh
Thermal correction to Energy 0.280836 Eh
Thermal correction to Enthalpy 0.281780 Eh
Thermal correction to Gibbs Free Energy 0.210112 Eh
Sum of electronic and zero-point Energies -888.700777 Eh
Sum of electronic and thermal Energies -888.681550 Eh
Sum of electronic and thermal Enthalpies -888.680606 Eh
Sum of electronic and thermal Free Energies -888.752274 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4918 -3.3848 0.2520 5.6299

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.3803 -131.3415 -122.7267 4.7290 -0.3555 9.5223

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