GENERAL INFO

Title: 000146890
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78397
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 12 Br 1 N 1 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: -756.295065124 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7155 0.6915 -0.0074 2.8022

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.1665 -101.2722 -103.2055 8.2924 3.2464 6.1307

JOB |

Energies

Energy Value Units
SCF Done: -756.295034614 Eh
Zero-point correction 0.207854 Eh
Thermal correction to Energy 0.225422 Eh
Thermal correction to Enthalpy 0.226366 Eh
Thermal correction to Gibbs Free Energy 0.159046 Eh
Sum of electronic and zero-point Energies -756.087180 Eh
Sum of electronic and thermal Energies -756.069613 Eh
Sum of electronic and thermal Enthalpies -756.068669 Eh
Sum of electronic and thermal Free Energies -756.135989 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5267 -1.2047 -0.1289 2.8021

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.6671 -96.9023 -104.5119 10.4806 -0.8044 -5.9596

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