GENERAL INFO

Title: 000219462
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128881
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H34O3
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: -854.604718374 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0025 -0.5086 1.1317 1.2408

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.7411 -117.3656 -125.7649 -0.0210 0.0683 3.6406

JOB |

Energies

Energy Value Units
SCF Done: -854.604741391 Eh
Zero-point correction 0.475325 Eh
Thermal correction to Energy 0.501189 Eh
Thermal correction to Enthalpy 0.502133 Eh
Thermal correction to Gibbs Free Energy 0.414393 Eh
Sum of electronic and zero-point Energies -854.129417 Eh
Sum of electronic and thermal Energies -854.103552 Eh
Sum of electronic and thermal Enthalpies -854.102608 Eh
Sum of electronic and thermal Free Energies -854.190348 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0004 0.4689 -1.1487 1.2407

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.7418 -117.1516 -126.1202 0.0442 -0.0175 3.3983

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