GENERAL INFO

Title: 000221745
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130641
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H24O2
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: -697.430600986 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5015 -1.5956 1.2972 2.1167

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.7998 -102.0966 -97.1693 -3.2334 5.1919 7.3682

JOB |

Energies

Energy Value Units
SCF Done: -697.430480549 Eh
Zero-point correction 0.355690 Eh
Thermal correction to Energy 0.372288 Eh
Thermal correction to Enthalpy 0.373233 Eh
Thermal correction to Gibbs Free Energy 0.309390 Eh
Sum of electronic and zero-point Energies -697.074790 Eh
Sum of electronic and thermal Energies -697.058192 Eh
Sum of electronic and thermal Enthalpies -697.057248 Eh
Sum of electronic and thermal Free Energies -697.121091 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3727 -1.5329 1.4112 2.1166

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.4651 -101.5802 -98.1689 -2.7563 4.5591 8.2212

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