GENERAL INFO

Title: 000267172
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165351
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H20O3
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: -770.157132009 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4771 0.5280 2.0985 2.2159

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.5868 -106.9323 -98.9885 -1.2975 8.2822 -4.9545

JOB |

Energies

Energy Value Units
SCF Done: -770.157140354 Eh
Zero-point correction 0.310153 Eh
Thermal correction to Energy 0.328647 Eh
Thermal correction to Enthalpy 0.329591 Eh
Thermal correction to Gibbs Free Energy 0.260805 Eh
Sum of electronic and zero-point Energies -769.846988 Eh
Sum of electronic and thermal Energies -769.828493 Eh
Sum of electronic and thermal Enthalpies -769.827549 Eh
Sum of electronic and thermal Free Energies -769.896336 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5459 -0.5185 -2.0840 2.2158

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.8185 -106.7588 -99.8463 1.1850 -8.2289 -4.6391

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