GENERAL INFO

Title: 000229790
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141349
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H19ClO2
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: -1154.39896588 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3587 -2.6343 -2.0100 3.3329

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.4441 -112.8422 -107.9597 8.5718 -0.1343 -0.7683

JOB |

Energies

Energy Value Units
SCF Done: -1154.39895629 Eh
Zero-point correction 0.297731 Eh
Thermal correction to Energy 0.316315 Eh
Thermal correction to Enthalpy 0.317260 Eh
Thermal correction to Gibbs Free Energy 0.246685 Eh
Sum of electronic and zero-point Energies -1154.101226 Eh
Sum of electronic and thermal Energies -1154.082641 Eh
Sum of electronic and thermal Enthalpies -1154.081697 Eh
Sum of electronic and thermal Free Energies -1154.152271 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2857 -3.0576 -1.2945 3.3326

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.2377 -107.7836 -111.7499 -5.3222 -7.1711 -2.3655

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