GENERAL INFO

Title: 000122821
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91767
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 24 O 4
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: -1037.96076652 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2776 4.5231 -1.8020 5.0337

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.5439 -136.4035 -138.1367 -12.9312 -19.6469 -1.2955

JOB |

Energies

Energy Value Units
SCF Done: -1037.96066160 Eh
Zero-point correction 0.386905 Eh
Thermal correction to Energy 0.410936 Eh
Thermal correction to Enthalpy 0.411880 Eh
Thermal correction to Gibbs Free Energy 0.329782 Eh
Sum of electronic and zero-point Energies -1037.573757 Eh
Sum of electronic and thermal Energies -1037.549726 Eh
Sum of electronic and thermal Enthalpies -1037.548782 Eh
Sum of electronic and thermal Free Energies -1037.630880 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4031 4.1540 -2.4739 5.0343

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.2675 -136.9335 -138.3605 -16.2004 -16.9666 -1.4169

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