GENERAL INFO

Title: 000288836
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183814
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: -1150.57086762 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8563 -5.7475 -0.0002 5.8109

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.4390 -118.4666 -106.1716 -0.1715 -0.0048 0.0037

JOB |

Energies

Energy Value Units
SCF Done: -1150.57086370 Eh
Zero-point correction 0.217311 Eh
Thermal correction to Energy 0.231158 Eh
Thermal correction to Enthalpy 0.232102 Eh
Thermal correction to Gibbs Free Energy 0.175355 Eh
Sum of electronic and zero-point Energies -1150.353552 Eh
Sum of electronic and thermal Energies -1150.339706 Eh
Sum of electronic and thermal Enthalpies -1150.338762 Eh
Sum of electronic and thermal Free Energies -1150.395509 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6678 -5.7722 -0.0009 5.8108

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.6151 -116.0776 -106.1713 -0.1702 -0.0040 -0.0058

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