GENERAL INFO

Title: 000045014
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28522
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 18 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: -1026.33075415 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7682 1.0727 -3.3159 4.4507

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.7528 -154.1741 -143.4257 4.2234 -2.7059 1.4206

JOB |

Energies

Energy Value Units
SCF Done: -1026.33073236 Eh
Zero-point correction 0.317496 Eh
Thermal correction to Energy 0.340386 Eh
Thermal correction to Enthalpy 0.341330 Eh
Thermal correction to Gibbs Free Energy 0.261462 Eh
Sum of electronic and zero-point Energies -1026.013237 Eh
Sum of electronic and thermal Energies -1025.990346 Eh
Sum of electronic and thermal Enthalpies -1025.989402 Eh
Sum of electronic and thermal Free Energies -1026.069270 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0589 0.7221 3.1509 4.4505

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.5264 -152.8407 -143.5306 -8.3502 -2.1322 -1.8960

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