GENERAL INFO

Title: 000224207
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131123
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H21ClO
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: -1080.43958923 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6157 2.6142 -1.7097 3.1837

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.1044 -100.6926 -108.6417 -11.5243 12.8567 0.7953

JOB |

Energies

Energy Value Units
SCF Done: -1080.43959980 Eh
Zero-point correction 0.315553 Eh
Thermal correction to Energy 0.333511 Eh
Thermal correction to Enthalpy 0.334455 Eh
Thermal correction to Gibbs Free Energy 0.267295 Eh
Sum of electronic and zero-point Energies -1080.124047 Eh
Sum of electronic and thermal Energies -1080.106089 Eh
Sum of electronic and thermal Enthalpies -1080.105145 Eh
Sum of electronic and thermal Free Energies -1080.172305 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6458 2.8076 -1.3552 3.1837

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.8372 -100.8079 -107.4696 -11.5474 10.4730 0.9781

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