GENERAL INFO

Title: 000129999
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66875
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 16 Br 1 Cl 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: -1275.27948911 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2933 -0.2293 0.9684 1.0374

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.3460 -135.8467 -135.2882 -0.3356 -11.4606 -0.5144

JOB |

Energies

Energy Value Units
SCF Done: -1275.27945558 Eh
Zero-point correction 0.274278 Eh
Thermal correction to Energy 0.295241 Eh
Thermal correction to Enthalpy 0.296186 Eh
Thermal correction to Gibbs Free Energy 0.218436 Eh
Sum of electronic and zero-point Energies -1275.005177 Eh
Sum of electronic and thermal Energies -1274.984214 Eh
Sum of electronic and thermal Enthalpies -1274.983270 Eh
Sum of electronic and thermal Free Energies -1275.061019 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3493 0.1600 0.9637 1.0374

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.6234 -136.1840 -133.9895 -4.5024 -7.2471 -0.1343

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