GENERAL INFO

Title: 000175717
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107054
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: -1305.62120673 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.7831 0.2901 -0.0730 6.7897

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.7591 -122.1277 -125.3310 0.2300 0.6241 -5.1192

JOB |

Energies

Energy Value Units
SCF Done: -1305.62115866 Eh
Zero-point correction 0.317440 Eh
Thermal correction to Energy 0.334268 Eh
Thermal correction to Enthalpy 0.335212 Eh
Thermal correction to Gibbs Free Energy 0.272425 Eh
Sum of electronic and zero-point Energies -1305.303718 Eh
Sum of electronic and thermal Energies -1305.286891 Eh
Sum of electronic and thermal Enthalpies -1305.285947 Eh
Sum of electronic and thermal Free Energies -1305.348734 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.7840 0.2003 0.1799 6.7894

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.4202 -119.1393 -128.3106 -0.1834 0.6744 2.7888

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