GENERAL INFO

Title: 000028816
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22799
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: -919.271874687 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5800 -0.0189 -0.1631 0.6028

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.8070 -99.9150 -119.4215 -2.3513 2.9130 -4.6299

JOB |

Energies

Energy Value Units
SCF Done: -919.271803837 Eh
Zero-point correction 0.296059 Eh
Thermal correction to Energy 0.316208 Eh
Thermal correction to Enthalpy 0.317152 Eh
Thermal correction to Gibbs Free Energy 0.241959 Eh
Sum of electronic and zero-point Energies -918.975745 Eh
Sum of electronic and thermal Energies -918.955596 Eh
Sum of electronic and thermal Enthalpies -918.954652 Eh
Sum of electronic and thermal Free Energies -919.029845 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5809 0.0347 0.1565 0.6026

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.4005 -99.0135 -120.4145 2.7705 2.5602 -0.8814

Report data Creative Commons License
This HTML file Creative Commons License