GENERAL INFO

Title: 000243797
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147440
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H18O7
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: -1069.52336819 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7827 -2.6224 0.0694 3.1717

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.2562 -114.2974 -119.0486 4.9184 3.5389 8.3344

JOB |

Energies

Energy Value Units
SCF Done: -1069.52338205 Eh
Zero-point correction 0.302991 Eh
Thermal correction to Energy 0.325914 Eh
Thermal correction to Enthalpy 0.326858 Eh
Thermal correction to Gibbs Free Energy 0.247663 Eh
Sum of electronic and zero-point Energies -1069.220391 Eh
Sum of electronic and thermal Energies -1069.197468 Eh
Sum of electronic and thermal Enthalpies -1069.196524 Eh
Sum of electronic and thermal Free Energies -1069.275719 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8517 -2.5746 -0.0333 3.1715

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.4659 -114.0406 -119.4519 -5.6406 3.0882 -7.7703

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