GENERAL INFO

Title: 000021565
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14269
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 20 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: -770.161361917 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3765 -0.2982 -1.3002 3.6305

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.6447 -96.6856 -99.4598 2.1093 1.3647 6.0750

JOB |

Energies

Energy Value Units
SCF Done: -770.161328336 Eh
Zero-point correction 0.310954 Eh
Thermal correction to Energy 0.329306 Eh
Thermal correction to Enthalpy 0.330250 Eh
Thermal correction to Gibbs Free Energy 0.260127 Eh
Sum of electronic and zero-point Energies -769.850374 Eh
Sum of electronic and thermal Energies -769.832022 Eh
Sum of electronic and thermal Enthalpies -769.831078 Eh
Sum of electronic and thermal Free Energies -769.901201 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5189 -0.5403 0.7078 3.6298

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.9053 -94.8018 -101.7398 -2.7730 2.8478 -4.9850

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