GENERAL INFO

Title: 000233657
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138584
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: -1154.37485066 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6392 -1.7885 -0.3540 4.9846

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.9610 -109.4000 -105.1582 -0.3271 -0.6394 -1.1856

JOB |

Energies

Energy Value Units
SCF Done: -1154.37472207 Eh
Zero-point correction 0.299088 Eh
Thermal correction to Energy 0.316203 Eh
Thermal correction to Enthalpy 0.317147 Eh
Thermal correction to Gibbs Free Energy 0.253062 Eh
Sum of electronic and zero-point Energies -1154.075634 Eh
Sum of electronic and thermal Energies -1154.058519 Eh
Sum of electronic and thermal Enthalpies -1154.057575 Eh
Sum of electronic and thermal Free Energies -1154.121660 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6771 -0.7049 -1.5736 4.9848

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.8683 -105.7947 -108.5745 0.8460 0.9676 -1.8908

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