GENERAL INFO

Title: 000180870
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106492
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 29 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: -1387.69587309 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9784 0.8190 -0.6495 1.4317

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.7846 -140.1431 -162.2690 0.7002 10.5186 6.4291

JOB |

Energies

Energy Value Units
SCF Done: -1387.69570006 Eh
Zero-point correction 0.433727 Eh
Thermal correction to Energy 0.458071 Eh
Thermal correction to Enthalpy 0.459015 Eh
Thermal correction to Gibbs Free Energy 0.377528 Eh
Sum of electronic and zero-point Energies -1387.261973 Eh
Sum of electronic and thermal Energies -1387.237629 Eh
Sum of electronic and thermal Enthalpies -1387.236685 Eh
Sum of electronic and thermal Free Energies -1387.318172 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9704 1.0465 -0.1221 1.4324

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.9692 -152.3208 -144.5794 7.5300 13.7663 -11.2117

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