GENERAL INFO

Title: 000263370
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167700
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H17ClO
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: -1039.99770942 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3519 -0.3398 2.6082 2.6537

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.2568 -87.9902 -106.8999 6.4732 1.4627 -3.4054

JOB |

Energies

Energy Value Units
SCF Done: -1039.99759537 Eh
Zero-point correction 0.268692 Eh
Thermal correction to Energy 0.282277 Eh
Thermal correction to Enthalpy 0.283221 Eh
Thermal correction to Gibbs Free Energy 0.228582 Eh
Sum of electronic and zero-point Energies -1039.728904 Eh
Sum of electronic and thermal Energies -1039.715318 Eh
Sum of electronic and thermal Enthalpies -1039.714374 Eh
Sum of electronic and thermal Free Energies -1039.769014 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4928 1.5541 -2.0943 2.6541

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.1754 -89.8282 -104.0780 -4.6659 -5.1660 5.9034

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