GENERAL INFO

Title: 000065961
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39756
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 18 O 5
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: -957.346729904 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8249 -1.0007 0.1780 2.0889

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.4745 -105.1918 -123.5768 3.5172 10.7607 -6.5870

JOB |

Energies

Energy Value Units
SCF Done: -957.346753899 Eh
Zero-point correction 0.300027 Eh
Thermal correction to Energy 0.321489 Eh
Thermal correction to Enthalpy 0.322433 Eh
Thermal correction to Gibbs Free Energy 0.247055 Eh
Sum of electronic and zero-point Energies -957.046726 Eh
Sum of electronic and thermal Energies -957.025265 Eh
Sum of electronic and thermal Enthalpies -957.024321 Eh
Sum of electronic and thermal Free Energies -957.099699 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8407 -0.9685 -0.1964 2.0891

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.4929 -105.4766 -123.3003 -3.7481 10.7804 6.9193

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