GENERAL INFO

Title: 000097972
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62285
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 17 Cl 1 O 1
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: -1001.93938396 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2749 2.5489 -2.1330 4.0276

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.8474 -98.3130 -88.4797 9.3871 -5.7547 4.6473

JOB |

Energies

Energy Value Units
SCF Done: -1001.93935673 Eh
Zero-point correction 0.259982 Eh
Thermal correction to Energy 0.275407 Eh
Thermal correction to Enthalpy 0.276351 Eh
Thermal correction to Gibbs Free Energy 0.214158 Eh
Sum of electronic and zero-point Energies -1001.679374 Eh
Sum of electronic and thermal Energies -1001.663950 Eh
Sum of electronic and thermal Enthalpies -1001.663005 Eh
Sum of electronic and thermal Free Energies -1001.725199 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3189 1.7787 1.4289 4.0275

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.0106 -91.9669 -86.3441 -8.0849 -2.8711 -0.3654

Report data Creative Commons License
This HTML file Creative Commons License