GENERAL INFO

Title: 000275894
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173123
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H11ClO
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: -1150.59661307 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6851 3.6189 0.3398 4.0064

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.6314 -109.3637 -114.6657 2.5612 7.8881 1.0283

JOB |

Energies

Energy Value Units
SCF Done: -1150.59664773 Eh
Zero-point correction 0.220633 Eh
Thermal correction to Energy 0.233888 Eh
Thermal correction to Enthalpy 0.234832 Eh
Thermal correction to Gibbs Free Energy 0.180469 Eh
Sum of electronic and zero-point Energies -1150.376015 Eh
Sum of electronic and thermal Energies -1150.362760 Eh
Sum of electronic and thermal Enthalpies -1150.361816 Eh
Sum of electronic and thermal Free Energies -1150.416178 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9201 -2.1116 -2.8116 4.0064

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.9124 -110.7282 -110.9082 4.5487 -8.4384 1.8007

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