GENERAL INFO

Title: 000120908
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92795
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: -1305.66667075 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5347 3.6881 -2.1921 5.5589

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.6168 -116.6571 -129.4240 -1.3669 -0.9057 0.0303

JOB |

Energies

Energy Value Units
SCF Done: -1305.66670301 Eh
Zero-point correction 0.314988 Eh
Thermal correction to Energy 0.334492 Eh
Thermal correction to Enthalpy 0.335436 Eh
Thermal correction to Gibbs Free Energy 0.264485 Eh
Sum of electronic and zero-point Energies -1305.351715 Eh
Sum of electronic and thermal Energies -1305.332211 Eh
Sum of electronic and thermal Enthalpies -1305.331267 Eh
Sum of electronic and thermal Free Energies -1305.402218 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7920 -3.4514 2.1468 5.5588

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.0757 -116.1587 -129.2917 -0.5498 1.5318 -0.1793

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