GENERAL INFO

Title: 000275865
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173156
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H15ClO2
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: -1228.07018940 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2616 -4.7763 -0.1615 4.9428

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.1544 -110.6129 -117.4942 -4.3506 6.7525 -0.3462

JOB |

Energies

Energy Value Units
SCF Done: -1228.07024135 Eh
Zero-point correction 0.264462 Eh
Thermal correction to Energy 0.282423 Eh
Thermal correction to Enthalpy 0.283367 Eh
Thermal correction to Gibbs Free Energy 0.217098 Eh
Sum of electronic and zero-point Energies -1227.805779 Eh
Sum of electronic and thermal Energies -1227.787818 Eh
Sum of electronic and thermal Enthalpies -1227.786874 Eh
Sum of electronic and thermal Free Energies -1227.853144 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4889 -4.7130 0.0141 4.9426

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.9546 -107.1288 -116.7290 3.0472 7.2819 1.1664

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