GENERAL INFO

Title: 000245785
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152176
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H22O5
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: -921.653752157 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3005 -1.7737 0.1845 3.7515

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.7367 -102.5279 -118.0477 7.4348 4.1497 -4.3168

JOB |

Energies

Energy Value Units
SCF Done: -921.653743430 Eh
Zero-point correction 0.343488 Eh
Thermal correction to Energy 0.363813 Eh
Thermal correction to Enthalpy 0.364758 Eh
Thermal correction to Gibbs Free Energy 0.290631 Eh
Sum of electronic and zero-point Energies -921.310255 Eh
Sum of electronic and thermal Energies -921.289930 Eh
Sum of electronic and thermal Enthalpies -921.288986 Eh
Sum of electronic and thermal Free Energies -921.363112 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0628 -2.1523 -0.2519 3.7519

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.3225 -105.9195 -117.4739 -9.1159 2.4789 5.8148

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