GENERAL INFO

Title: 000108994
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85630
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 14 Br 1 N 1 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: -870.747593431 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4935 -4.2046 0.1448 4.4643

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.9657 -108.7566 -118.0884 17.2278 -1.5212 -10.9222

JOB |

Energies

Energy Value Units
SCF Done: -870.747567010 Eh
Zero-point correction 0.242153 Eh
Thermal correction to Energy 0.261104 Eh
Thermal correction to Enthalpy 0.262048 Eh
Thermal correction to Gibbs Free Energy 0.192652 Eh
Sum of electronic and zero-point Energies -870.505414 Eh
Sum of electronic and thermal Energies -870.486463 Eh
Sum of electronic and thermal Enthalpies -870.485519 Eh
Sum of electronic and thermal Free Energies -870.554915 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0777 4.3303 0.1281 4.4643

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.1187 -110.8565 -119.5330 -22.0856 1.1358 -10.6291

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