GENERAL INFO

Title: 000202000
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121463
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 17 Cl 1 O 3
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: -1152.20975246 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1340 0.3595 0.3773 1.2480

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.9006 -104.6483 -103.1423 0.2551 0.8105 10.5990

JOB |

Energies

Energy Value Units
SCF Done: -1152.20978423 Eh
Zero-point correction 0.268726 Eh
Thermal correction to Energy 0.286184 Eh
Thermal correction to Enthalpy 0.287128 Eh
Thermal correction to Gibbs Free Energy 0.221772 Eh
Sum of electronic and zero-point Energies -1151.941058 Eh
Sum of electronic and thermal Energies -1151.923600 Eh
Sum of electronic and thermal Enthalpies -1151.922656 Eh
Sum of electronic and thermal Free Energies -1151.988013 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1561 -0.4481 -0.1322 1.2469

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.0184 -94.2984 -113.5815 0.6383 0.2945 4.3634

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