GENERAL INFO

Title: 000159782
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96402
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 12 Br 1 Cl 1 O 3
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: -1124.55935818 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9618 3.9496 0.7858 5.6491

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.1886 -113.4746 -113.1062 -6.5016 6.2367 -4.7280

JOB |

Energies

Energy Value Units
SCF Done: -1124.55939558 Eh
Zero-point correction 0.207481 Eh
Thermal correction to Energy 0.224819 Eh
Thermal correction to Enthalpy 0.225763 Eh
Thermal correction to Gibbs Free Energy 0.156794 Eh
Sum of electronic and zero-point Energies -1124.351915 Eh
Sum of electronic and thermal Energies -1124.334577 Eh
Sum of electronic and thermal Enthalpies -1124.333632 Eh
Sum of electronic and thermal Free Energies -1124.402602 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7344 -4.2084 0.5052 5.6490

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.1393 -112.8390 -112.4287 -11.2984 -5.2531 4.1743

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