GENERAL INFO

Title: 000224758
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130714
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H22O3
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: -771.319021704 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1040 -1.4243 0.3524 1.8362

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.2940 -108.1380 -95.7012 10.2254 -10.3581 0.3744

JOB |

Energies

Energy Value Units
SCF Done: -771.319040443 Eh
Zero-point correction 0.331710 Eh
Thermal correction to Energy 0.351140 Eh
Thermal correction to Enthalpy 0.352084 Eh
Thermal correction to Gibbs Free Energy 0.280830 Eh
Sum of electronic and zero-point Energies -770.987331 Eh
Sum of electronic and thermal Energies -770.967901 Eh
Sum of electronic and thermal Enthalpies -770.966957 Eh
Sum of electronic and thermal Free Energies -771.038210 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3064 0.6294 1.1273 1.8368

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.0200 -100.3846 -99.5317 -0.7377 12.8536 -6.2401

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