GENERAL INFO

Title: 000124371
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90858
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 13 Cl 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: -1340.12483386 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8533 -1.2384 -1.1798 2.5220

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.1193 -132.8190 -130.2292 2.6379 -9.9824 0.6996

JOB |

Energies

Energy Value Units
SCF Done: -1340.12483214 Eh
Zero-point correction 0.251491 Eh
Thermal correction to Energy 0.270778 Eh
Thermal correction to Enthalpy 0.271722 Eh
Thermal correction to Gibbs Free Energy 0.199499 Eh
Sum of electronic and zero-point Energies -1339.873341 Eh
Sum of electronic and thermal Energies -1339.854054 Eh
Sum of electronic and thermal Enthalpies -1339.853110 Eh
Sum of electronic and thermal Free Energies -1339.925334 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9157 -0.3526 -1.6030 2.5227

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.6000 -130.9473 -131.3670 11.3425 1.6353 1.6056

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