GENERAL INFO

Title: 000124295
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90502
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 10 Br 1 F 1 N 2 O 5
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: -946.698849481 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.8271 1.4519 2.4579 9.2772

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.9104 -117.5929 -118.5916 -5.2468 7.0588 -2.7152

JOB |

Energies

Energy Value Units
SCF Done: -946.698873726 Eh
Zero-point correction 0.195478 Eh
Thermal correction to Energy 0.213217 Eh
Thermal correction to Enthalpy 0.214161 Eh
Thermal correction to Gibbs Free Energy 0.147031 Eh
Sum of electronic and zero-point Energies -946.503396 Eh
Sum of electronic and thermal Energies -946.485657 Eh
Sum of electronic and thermal Enthalpies -946.484713 Eh
Sum of electronic and thermal Free Energies -946.551842 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.0827 -0.2737 -1.8691 9.2770

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.8812 -116.0993 -117.7270 3.6256 8.1782 3.4898

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