GENERAL INFO

Title: 000256367
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162888
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H30O3
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: -852.252466997 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9882 -0.2180 0.2229 1.0362

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.2985 -119.8006 -127.1853 3.6272 3.4318 -11.9397

JOB |

Energies

Energy Value Units
SCF Done: -852.252274790 Eh
Zero-point correction 0.433887 Eh
Thermal correction to Energy 0.456119 Eh
Thermal correction to Enthalpy 0.457064 Eh
Thermal correction to Gibbs Free Energy 0.378656 Eh
Sum of electronic and zero-point Energies -851.818388 Eh
Sum of electronic and thermal Energies -851.796155 Eh
Sum of electronic and thermal Enthalpies -851.795211 Eh
Sum of electronic and thermal Free Energies -851.873619 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9288 -0.3936 -0.2357 1.0359

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.9370 -118.5993 -126.8492 -4.9268 5.4233 11.2778

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