GENERAL INFO

Title: 000121753
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92322
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 24 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: -772.556285355 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9757 -1.7423 -1.9147 2.7666

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.4048 -103.9992 -108.8875 -6.4740 -7.3703 -14.6641

JOB |

Energies

Energy Value Units
SCF Done: -772.556272795 Eh
Zero-point correction 0.354780 Eh
Thermal correction to Energy 0.375003 Eh
Thermal correction to Enthalpy 0.375947 Eh
Thermal correction to Gibbs Free Energy 0.300932 Eh
Sum of electronic and zero-point Energies -772.201492 Eh
Sum of electronic and thermal Energies -772.181270 Eh
Sum of electronic and thermal Enthalpies -772.180326 Eh
Sum of electronic and thermal Free Energies -772.255341 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8925 1.8511 -1.8523 2.7666

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.7463 -103.6859 -108.8754 -6.5547 8.3208 14.4625

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