GENERAL INFO

Title: 000213717
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124559
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H23ClO2
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: -1309.03247630 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0112 0.4236 0.2097 0.4728

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.2293 -137.0995 -130.1218 8.6047 -3.3346 4.9102

JOB |

Energies

Energy Value Units
SCF Done: -1309.03241264 Eh
Zero-point correction 0.369410 Eh
Thermal correction to Energy 0.389588 Eh
Thermal correction to Enthalpy 0.390532 Eh
Thermal correction to Gibbs Free Energy 0.317931 Eh
Sum of electronic and zero-point Energies -1308.663002 Eh
Sum of electronic and thermal Energies -1308.642825 Eh
Sum of electronic and thermal Enthalpies -1308.641881 Eh
Sum of electronic and thermal Free Energies -1308.714482 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0010 -0.3699 -0.2946 0.4729

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.6796 -138.2894 -128.4466 -9.4307 1.5141 3.0623

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