GENERAL INFO

Title: 000115622
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89950
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 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: -919.268279518 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6366 -1.4903 3.3674 3.7371

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.9879 -109.8274 -110.9394 3.4036 -7.5732 -1.2595

JOB |

Energies

Energy Value Units
SCF Done: -919.268213686 Eh
Zero-point correction 0.294801 Eh
Thermal correction to Energy 0.315578 Eh
Thermal correction to Enthalpy 0.316522 Eh
Thermal correction to Gibbs Free Energy 0.240957 Eh
Sum of electronic and zero-point Energies -918.973413 Eh
Sum of electronic and thermal Energies -918.952636 Eh
Sum of electronic and thermal Enthalpies -918.951691 Eh
Sum of electronic and thermal Free Energies -919.027257 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9311 -1.1354 -3.4372 3.7377

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.9798 -111.0391 -111.0179 -1.9045 -7.5075 -0.4600

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