GENERAL INFO

Title: 000189878
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116801
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 23 Br 1 Cl 1 N 3 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: -1562.55533568 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7517 0.1623 -4.7015 5.4500

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.9245 -160.3708 -183.2674 -14.7787 -1.6170 -0.8189

JOB |

Energies

Energy Value Units
SCF Done: -1562.55537257 Eh
Zero-point correction 0.396735 Eh
Thermal correction to Energy 0.423156 Eh
Thermal correction to Enthalpy 0.424100 Eh
Thermal correction to Gibbs Free Energy 0.335955 Eh
Sum of electronic and zero-point Energies -1562.158638 Eh
Sum of electronic and thermal Energies -1562.132216 Eh
Sum of electronic and thermal Enthalpies -1562.131272 Eh
Sum of electronic and thermal Free Energies -1562.219417 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1397 0.5938 4.4154 5.4503

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.0883 -163.4942 -182.0257 13.6855 -1.8229 -8.3308

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