GENERAL INFO

Title: 000265276
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166748
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H9BrClNO
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: -951.084320034 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7601 -2.2528 -3.7543 4.4438

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.4669 -92.0298 -87.7688 9.0608 -6.7314 -3.9702

JOB |

Energies

Energy Value Units
SCF Done: -951.084300630 Eh
Zero-point correction 0.161712 Eh
Thermal correction to Energy 0.174730 Eh
Thermal correction to Enthalpy 0.175674 Eh
Thermal correction to Gibbs Free Energy 0.118676 Eh
Sum of electronic and zero-point Energies -950.922588 Eh
Sum of electronic and thermal Energies -950.909570 Eh
Sum of electronic and thermal Enthalpies -950.908626 Eh
Sum of electronic and thermal Free Energies -950.965624 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3768 -1.8494 3.7991 4.4440

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.7182 -87.5300 -88.4818 -9.2655 -3.3518 5.0653

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