GENERAL INFO

Title: 000047496
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31330
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 27 Cl 1 O 2
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: -1159.18603745 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0479 -0.0257 -2.0614 2.0621

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.4828 -122.6407 -112.3236 -6.4158 15.0497 -0.2829

JOB |

Energies

Energy Value Units
SCF Done: -1159.18603439 Eh
Zero-point correction 0.385489 Eh
Thermal correction to Energy 0.407887 Eh
Thermal correction to Enthalpy 0.408831 Eh
Thermal correction to Gibbs Free Energy 0.326543 Eh
Sum of electronic and zero-point Energies -1158.800545 Eh
Sum of electronic and thermal Energies -1158.778148 Eh
Sum of electronic and thermal Enthalpies -1158.777204 Eh
Sum of electronic and thermal Free Energies -1158.859491 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0857 -0.4754 2.0047 2.0620

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.2371 -121.3126 -112.5510 9.9834 -12.2546 -3.3714

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