GENERAL INFO

Title: 000150114
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100150
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: -1344.46196914 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0914 1.8729 -1.3943 4.7108

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.7263 -134.4402 -146.7946 -10.2800 6.8854 5.8669

JOB |

Energies

Energy Value Units
SCF Done: -1344.46193017 Eh
Zero-point correction 0.315197 Eh
Thermal correction to Energy 0.334388 Eh
Thermal correction to Enthalpy 0.335332 Eh
Thermal correction to Gibbs Free Energy 0.267485 Eh
Sum of electronic and zero-point Energies -1344.146733 Eh
Sum of electronic and thermal Energies -1344.127542 Eh
Sum of electronic and thermal Enthalpies -1344.126598 Eh
Sum of electronic and thermal Free Energies -1344.194445 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3162 1.3882 -1.2784 4.7108

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.5586 -131.5546 -146.0471 -12.3825 6.9684 5.3312

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