GENERAL INFO

Title: 000239878
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153631
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H17ClO3
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: -1304.40322234 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2441 0.9832 -1.9036 4.7542

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.8829 -123.7593 -124.8603 2.4246 -7.6428 2.6644

JOB |

Energies

Energy Value Units
SCF Done: -1304.40321918 Eh
Zero-point correction 0.293139 Eh
Thermal correction to Energy 0.311158 Eh
Thermal correction to Enthalpy 0.312102 Eh
Thermal correction to Gibbs Free Energy 0.241429 Eh
Sum of electronic and zero-point Energies -1304.110080 Eh
Sum of electronic and thermal Energies -1304.092061 Eh
Sum of electronic and thermal Enthalpies -1304.091117 Eh
Sum of electronic and thermal Free Energies -1304.161790 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4517 1.4953 0.7453 4.7549

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.0454 -124.9468 -121.3587 -4.8743 -4.2638 -0.5075

Report data Creative Commons License
This HTML file Creative Commons License