GENERAL INFO

Title: 000175768
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106977
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 22 O 3
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: -771.313208798 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6603 -0.0251 -0.3125 4.6708

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.0133 -102.7623 -105.3726 -1.7348 0.3994 -1.0051

JOB |

Energies

Energy Value Units
SCF Done: -771.313156108 Eh
Zero-point correction 0.335893 Eh
Thermal correction to Energy 0.351877 Eh
Thermal correction to Enthalpy 0.352821 Eh
Thermal correction to Gibbs Free Energy 0.292294 Eh
Sum of electronic and zero-point Energies -770.977263 Eh
Sum of electronic and thermal Energies -770.961279 Eh
Sum of electronic and thermal Enthalpies -770.960335 Eh
Sum of electronic and thermal Free Energies -771.020863 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6631 0.0154 0.2640 4.6706

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.9525 -102.6252 -105.5087 1.9408 0.0218 0.8145

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