GENERAL INFO

Title: 000225839
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134331
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H13ClO
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: -923.436408688 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5999 0.9799 0.0179 1.8762

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.7453 -77.6702 -81.4564 -2.9728 2.4017 0.7252

JOB |

Energies

Energy Value Units
SCF Done: -923.436471567 Eh
Zero-point correction 0.204253 Eh
Thermal correction to Energy 0.216789 Eh
Thermal correction to Enthalpy 0.217733 Eh
Thermal correction to Gibbs Free Energy 0.164662 Eh
Sum of electronic and zero-point Energies -923.232218 Eh
Sum of electronic and thermal Energies -923.219683 Eh
Sum of electronic and thermal Enthalpies -923.218739 Eh
Sum of electronic and thermal Free Energies -923.271810 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5976 -0.5939 -0.7843 1.8762

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.3850 -80.4420 -78.4075 4.1118 0.9593 1.9120

Report data Creative Commons License
This HTML file Creative Commons License