GENERAL INFO

Title: 000232123
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139426
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H11BrClNO2
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: -1065.48105488 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9924 1.2112 -0.0028 1.5659

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.2387 -99.0686 -106.4453 10.1179 -0.0403 -0.0100

JOB |

Energies

Energy Value Units
SCF Done: -1065.48106097 Eh
Zero-point correction 0.194030 Eh
Thermal correction to Energy 0.209545 Eh
Thermal correction to Enthalpy 0.210489 Eh
Thermal correction to Gibbs Free Energy 0.146527 Eh
Sum of electronic and zero-point Energies -1065.287031 Eh
Sum of electronic and thermal Energies -1065.271516 Eh
Sum of electronic and thermal Enthalpies -1065.270572 Eh
Sum of electronic and thermal Free Energies -1065.334534 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0500 -1.1612 -0.0004 1.5655

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.5186 -98.3528 -106.4451 -9.8473 -0.0015 -0.0031

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