GENERAL INFO

Title: 000227894
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142812
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: -770.090788178 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5754 -0.7871 1.0027 1.3986

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.9863 -99.3025 -99.3259 4.4400 -1.9223 4.5347

JOB |

Energies

Energy Value Units
SCF Done: -770.090824421 Eh
Zero-point correction 0.308477 Eh
Thermal correction to Energy 0.327463 Eh
Thermal correction to Enthalpy 0.328407 Eh
Thermal correction to Gibbs Free Energy 0.259874 Eh
Sum of electronic and zero-point Energies -769.782347 Eh
Sum of electronic and thermal Energies -769.763361 Eh
Sum of electronic and thermal Enthalpies -769.762417 Eh
Sum of electronic and thermal Free Energies -769.830951 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2696 0.8296 -1.0933 1.3986

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.3976 -100.0522 -100.0137 -1.9162 -0.0402 5.0503

Report data Creative Commons License
This HTML file Creative Commons License