GENERAL INFO

Title: 000108406
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86016
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 19 Cl 1 O 2
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: -1268.53818012 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4829 2.4628 2.8676 4.0605

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.8155 -128.8375 -115.5229 3.5378 3.5652 8.7754

JOB |

Energies

Energy Value Units
SCF Done: -1268.53817568 Eh
Zero-point correction 0.315104 Eh
Thermal correction to Energy 0.335028 Eh
Thermal correction to Enthalpy 0.335972 Eh
Thermal correction to Gibbs Free Energy 0.264945 Eh
Sum of electronic and zero-point Energies -1268.223071 Eh
Sum of electronic and thermal Energies -1268.203148 Eh
Sum of electronic and thermal Enthalpies -1268.202204 Eh
Sum of electronic and thermal Free Energies -1268.273231 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5032 -2.4101 -2.9021 4.0608

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.6913 -127.4717 -116.2590 -3.7140 -3.1438 9.2288

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