GENERAL INFO

Title: 000171384
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108021
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 38 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: -820.860992107 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7344 1.7469 1.7175 2.5575

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.9232 -138.2103 -130.0419 -1.2802 -1.9453 -7.2417

JOB |

Energies

Energy Value Units
SCF Done: -820.861036420 Eh
Zero-point correction 0.528895 Eh
Thermal correction to Energy 0.555737 Eh
Thermal correction to Enthalpy 0.556681 Eh
Thermal correction to Gibbs Free Energy 0.464754 Eh
Sum of electronic and zero-point Energies -820.332141 Eh
Sum of electronic and thermal Energies -820.305300 Eh
Sum of electronic and thermal Enthalpies -820.304355 Eh
Sum of electronic and thermal Free Energies -820.396283 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7983 -1.7663 -1.6683 2.5574

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.7677 -139.0288 -129.6091 0.8454 1.7474 -7.2116

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