GENERAL INFO

Title: 000154217
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97833
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 21 Br 1 Cl 1 N 7 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: -1780.06824510 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.6674 4.7278 2.1031 8.4397

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.5740 -199.6635 -203.3303 -40.3062 -21.7398 -4.1801

JOB |

Energies

Energy Value Units
SCF Done: -1780.06822954 Eh
Zero-point correction 0.391086 Eh
Thermal correction to Energy 0.422507 Eh
Thermal correction to Enthalpy 0.423451 Eh
Thermal correction to Gibbs Free Energy 0.324452 Eh
Sum of electronic and zero-point Energies -1779.677143 Eh
Sum of electronic and thermal Energies -1779.645722 Eh
Sum of electronic and thermal Enthalpies -1779.644778 Eh
Sum of electronic and thermal Free Energies -1779.743778 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.2744 -4.0578 1.3587 8.4398

Quadrupole moment

XX YY ZZ XY XZ YZ
-197.1583 -190.0854 -202.6128 -49.6445 14.4452 4.7291

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