GENERAL INFO

Title: 000293237
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190702
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H11BrN2O
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: -623.103334600 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3263 1.5166 -1.5690 2.5537

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.4755 -102.0426 -99.2311 -9.7347 13.3361 -2.1112

JOB |

Energies

Energy Value Units
SCF Done: -623.103378937 Eh
Zero-point correction 0.200254 Eh
Thermal correction to Energy 0.213582 Eh
Thermal correction to Enthalpy 0.214527 Eh
Thermal correction to Gibbs Free Energy 0.157208 Eh
Sum of electronic and zero-point Energies -622.903125 Eh
Sum of electronic and thermal Energies -622.889797 Eh
Sum of electronic and thermal Enthalpies -622.888852 Eh
Sum of electronic and thermal Free Energies -622.946171 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5786 1.6919 1.0798 2.5535

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.4612 -99.0410 -97.5089 9.7318 9.4681 4.9230

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