GENERAL INFO

Title: 000288788
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183884
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H19ClO2
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: -1344.68248527 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4510 -2.6719 1.7950 4.7191

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.4407 -133.4380 -142.9599 -6.0595 -6.7248 -5.0709

JOB |

Energies

Energy Value Units
SCF Done: -1344.68246474 Eh
Zero-point correction 0.327622 Eh
Thermal correction to Energy 0.347560 Eh
Thermal correction to Enthalpy 0.348504 Eh
Thermal correction to Gibbs Free Energy 0.279489 Eh
Sum of electronic and zero-point Energies -1344.354843 Eh
Sum of electronic and thermal Energies -1344.334905 Eh
Sum of electronic and thermal Enthalpies -1344.333960 Eh
Sum of electronic and thermal Free Energies -1344.402976 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3619 2.6744 -1.9535 4.7192

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.7579 -133.2287 -142.4427 4.9860 5.9029 -6.3349

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