GENERAL INFO

Title: 000246133
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151896
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: -1228.10244509 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2650 0.7080 -0.6495 2.4603

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.3611 -115.8908 -118.3467 5.3644 1.3042 -1.9114

JOB |

Energies

Energy Value Units
SCF Done: -1228.10243284 Eh
Zero-point correction 0.266165 Eh
Thermal correction to Energy 0.282803 Eh
Thermal correction to Enthalpy 0.283748 Eh
Thermal correction to Gibbs Free Energy 0.220108 Eh
Sum of electronic and zero-point Energies -1227.836268 Eh
Sum of electronic and thermal Energies -1227.819630 Eh
Sum of electronic and thermal Enthalpies -1227.818685 Eh
Sum of electronic and thermal Free Energies -1227.882324 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3392 0.3217 0.6969 2.4619

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.7176 -114.3878 -118.1277 -5.0153 1.5459 1.8727

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