GENERAL INFO

Title: 000043176
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29458
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 23 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: -1119.69180730 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7553 3.2581 -0.1525 3.7040

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.0793 -108.1246 -112.5511 -19.9120 4.7088 -5.1350

JOB |

Energies

Energy Value Units
SCF Done: -1119.69176618 Eh
Zero-point correction 0.342739 Eh
Thermal correction to Energy 0.362613 Eh
Thermal correction to Enthalpy 0.363557 Eh
Thermal correction to Gibbs Free Energy 0.289410 Eh
Sum of electronic and zero-point Energies -1119.349027 Eh
Sum of electronic and thermal Energies -1119.329154 Eh
Sum of electronic and thermal Enthalpies -1119.328209 Eh
Sum of electronic and thermal Free Energies -1119.402356 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8732 -3.1771 -0.3433 3.7042

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.1641 -106.2407 -111.9938 -18.5042 -5.6643 5.5235

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