GENERAL INFO

Title: 000283632
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178189
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H34O2
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: -893.572451633 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6759 -2.3098 -0.1835 2.4137

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.2947 -135.9890 -129.1505 -9.7222 -1.5861 -0.1420

JOB |

Energies

Energy Value Units
SCF Done: -893.572449300 Eh
Zero-point correction 0.486532 Eh
Thermal correction to Energy 0.514323 Eh
Thermal correction to Enthalpy 0.515267 Eh
Thermal correction to Gibbs Free Energy 0.419540 Eh
Sum of electronic and zero-point Energies -893.085917 Eh
Sum of electronic and thermal Energies -893.058126 Eh
Sum of electronic and thermal Enthalpies -893.057182 Eh
Sum of electronic and thermal Free Energies -893.152910 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6372 2.3207 -0.1854 2.4137

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.0097 -136.9463 -129.1581 -9.8875 1.6082 0.2232

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