GENERAL INFO

Title: 000226334
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146732
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H20O5
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: -920.439010052 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0134 4.5446 -2.9658 5.4267

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.7085 -105.9779 -115.3577 1.7177 4.1391 0.7957

JOB |

Energies

Energy Value Units
SCF Done: -920.438992377 Eh
Zero-point correction 0.317221 Eh
Thermal correction to Energy 0.338727 Eh
Thermal correction to Enthalpy 0.339671 Eh
Thermal correction to Gibbs Free Energy 0.265145 Eh
Sum of electronic and zero-point Energies -920.121771 Eh
Sum of electronic and thermal Energies -920.100266 Eh
Sum of electronic and thermal Enthalpies -920.099321 Eh
Sum of electronic and thermal Free Energies -920.173848 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5066 4.9093 -2.2561 5.4266

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.4975 -105.9623 -115.2060 0.1465 4.4955 1.7350

Report data Creative Commons License
This HTML file Creative Commons License