GENERAL INFO

Title: 000242063
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146317
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H11ClO2
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: -1187.67297645 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2815 -3.7388 -0.3969 3.9722

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.8253 -116.7240 -113.2515 -5.8623 5.6886 3.3232

JOB |

Energies

Energy Value Units
SCF Done: -1187.67294212 Eh
Zero-point correction 0.216871 Eh
Thermal correction to Energy 0.231372 Eh
Thermal correction to Enthalpy 0.232317 Eh
Thermal correction to Gibbs Free Energy 0.174190 Eh
Sum of electronic and zero-point Energies -1187.456071 Eh
Sum of electronic and thermal Energies -1187.441570 Eh
Sum of electronic and thermal Enthalpies -1187.440625 Eh
Sum of electronic and thermal Free Energies -1187.498752 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0273 -3.8306 -0.2187 3.9720

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.0045 -114.7168 -114.1858 3.7619 7.0137 -4.3422

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