GENERAL INFO

Title: 000093159
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59492
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 19 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: -1305.68100673 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6301 3.1413 0.0714 3.5398

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.5621 -137.3453 -125.0934 -1.1646 -0.1914 0.1705

JOB |

Energies

Energy Value Units
SCF Done: -1305.68100771 Eh
Zero-point correction 0.315380 Eh
Thermal correction to Energy 0.334124 Eh
Thermal correction to Enthalpy 0.335068 Eh
Thermal correction to Gibbs Free Energy 0.265973 Eh
Sum of electronic and zero-point Energies -1305.365627 Eh
Sum of electronic and thermal Energies -1305.346884 Eh
Sum of electronic and thermal Enthalpies -1305.345940 Eh
Sum of electronic and thermal Free Energies -1305.415035 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5592 -3.1773 0.0620 3.5398

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.9179 -136.5960 -125.0941 -0.7955 0.1970 -0.2191

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