GENERAL INFO

Title: 000249939
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152937
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H17ClO2
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: -1229.28849351 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0531 3.2037 0.9652 3.5077

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.8449 -121.5652 -112.2528 15.5873 0.5876 2.1862

JOB |

Energies

Energy Value Units
SCF Done: -1229.28850220 Eh
Zero-point correction 0.289000 Eh
Thermal correction to Energy 0.306972 Eh
Thermal correction to Enthalpy 0.307916 Eh
Thermal correction to Gibbs Free Energy 0.239417 Eh
Sum of electronic and zero-point Energies -1228.999502 Eh
Sum of electronic and thermal Energies -1228.981531 Eh
Sum of electronic and thermal Enthalpies -1228.980586 Eh
Sum of electronic and thermal Free Energies -1229.049085 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0618 -3.3305 -0.2940 3.5080

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.0235 -117.9028 -115.6108 12.2384 5.1463 -5.8992

Report data Creative Commons License
This HTML file Creative Commons License