GENERAL INFO

Title: 000244624
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149091
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: -1154.37654268 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8771 -0.8950 -1.3043 5.1272

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.9947 -105.7003 -109.6549 0.7476 0.1889 -2.5736

JOB |

Energies

Energy Value Units
SCF Done: -1154.37652504 Eh
Zero-point correction 0.298886 Eh
Thermal correction to Energy 0.316101 Eh
Thermal correction to Enthalpy 0.317045 Eh
Thermal correction to Gibbs Free Energy 0.252814 Eh
Sum of electronic and zero-point Energies -1154.077639 Eh
Sum of electronic and thermal Energies -1154.060424 Eh
Sum of electronic and thermal Enthalpies -1154.059480 Eh
Sum of electronic and thermal Free Energies -1154.123711 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8923 0.1717 -1.5275 5.1281

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.8401 -104.4201 -110.8135 0.3412 0.0306 -0.1774

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