GENERAL INFO

Title: 000039634
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26150
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 18 Cl 1 N 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: -1550.00983611 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8971 2.1236 -0.4784 2.3544

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.0869 -144.3294 -158.4308 -4.6529 -2.0274 7.5179

JOB |

Energies

Energy Value Units
SCF Done: -1550.00988565 Eh
Zero-point correction 0.340742 Eh
Thermal correction to Energy 0.362435 Eh
Thermal correction to Enthalpy 0.363379 Eh
Thermal correction to Gibbs Free Energy 0.288344 Eh
Sum of electronic and zero-point Energies -1549.669144 Eh
Sum of electronic and thermal Energies -1549.647451 Eh
Sum of electronic and thermal Enthalpies -1549.646507 Eh
Sum of electronic and thermal Free Energies -1549.721542 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6036 2.2143 0.5278 2.3550

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.4916 -144.8970 -158.1599 5.0513 -3.3915 -6.9705

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