GENERAL INFO

Title: 000208318
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122138
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 15 Br 1 N 2 O 2
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: -700.635204535 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9123 2.6045 -0.0105 5.5600

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.7642 -97.8338 -103.6415 5.0088 0.5266 0.1357

JOB |

Energies

Energy Value Units
SCF Done: -700.635163848 Eh
Zero-point correction 0.247864 Eh
Thermal correction to Energy 0.262687 Eh
Thermal correction to Enthalpy 0.263631 Eh
Thermal correction to Gibbs Free Energy 0.204257 Eh
Sum of electronic and zero-point Energies -700.387300 Eh
Sum of electronic and thermal Energies -700.372477 Eh
Sum of electronic and thermal Enthalpies -700.371533 Eh
Sum of electronic and thermal Free Energies -700.430907 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0483 -3.8111 -0.0054 5.5600

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.3395 -98.9026 -103.6354 -0.0798 0.0196 0.0025

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