GENERAL INFO

Title: 000149293
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84208
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 17 Cl 1 O 1
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: -1344.46163262 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6351 3.9946 1.8193 5.1196

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.9879 -130.9126 -147.0662 1.6707 -4.5293 -5.5590

JOB |

Energies

Energy Value Units
SCF Done: -1344.46167051 Eh
Zero-point correction 0.315282 Eh
Thermal correction to Energy 0.334471 Eh
Thermal correction to Enthalpy 0.335415 Eh
Thermal correction to Gibbs Free Energy 0.267490 Eh
Sum of electronic and zero-point Energies -1344.146388 Eh
Sum of electronic and thermal Energies -1344.127200 Eh
Sum of electronic and thermal Enthalpies -1344.126256 Eh
Sum of electronic and thermal Free Energies -1344.194180 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0581 -3.7681 -1.6315 5.1198

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.8988 -130.6145 -146.3627 -1.3694 4.8266 -5.3683

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