GENERAL INFO

Title: 000227118
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143458
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: -770.157401857 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7600 -1.2044 -1.4058 6.0502

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.3153 -97.5370 -102.8977 10.8206 0.1128 -5.0487

JOB |

Energies

Energy Value Units
SCF Done: -770.157305601 Eh
Zero-point correction 0.308816 Eh
Thermal correction to Energy 0.327030 Eh
Thermal correction to Enthalpy 0.327974 Eh
Thermal correction to Gibbs Free Energy 0.261094 Eh
Sum of electronic and zero-point Energies -769.848490 Eh
Sum of electronic and thermal Energies -769.830276 Eh
Sum of electronic and thermal Enthalpies -769.829332 Eh
Sum of electronic and thermal Free Energies -769.896211 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7649 -0.9328 1.5797 6.0497

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.5577 -95.9779 -103.9962 -10.2242 1.7386 4.1579

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