GENERAL INFO

Title: 000288134
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184378
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H11ClO
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: -1188.64020254 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5341 -4.1113 -1.9452 4.5795

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.2735 -114.2974 -118.1109 -5.3550 -3.2598 -2.6699

JOB |

Energies

Energy Value Units
SCF Done: -1188.64021744 Eh
Zero-point correction 0.223967 Eh
Thermal correction to Energy 0.238952 Eh
Thermal correction to Enthalpy 0.239896 Eh
Thermal correction to Gibbs Free Energy 0.180052 Eh
Sum of electronic and zero-point Energies -1188.416251 Eh
Sum of electronic and thermal Energies -1188.401265 Eh
Sum of electronic and thermal Enthalpies -1188.400321 Eh
Sum of electronic and thermal Free Energies -1188.460165 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7874 4.4705 -0.6066 4.5797

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.7748 -114.2276 -115.9621 -6.2671 2.5747 2.4041

Report data Creative Commons License
This HTML file Creative Commons License