GENERAL INFO

Title: 000148394
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108267
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 18 O 4
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: -806.042360670 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6846 -0.3538 -1.9160 2.0652

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.3032 -97.0263 -99.9015 -3.3235 -3.7097 3.6348

JOB |

Energies

Energy Value Units
SCF Done: -806.042346967 Eh
Zero-point correction 0.284294 Eh
Thermal correction to Energy 0.303853 Eh
Thermal correction to Enthalpy 0.304797 Eh
Thermal correction to Gibbs Free Energy 0.235062 Eh
Sum of electronic and zero-point Energies -805.758053 Eh
Sum of electronic and thermal Energies -805.738494 Eh
Sum of electronic and thermal Enthalpies -805.737550 Eh
Sum of electronic and thermal Free Energies -805.807285 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5722 -0.4803 1.9254 2.0652

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.9272 -95.4284 -99.6191 3.5676 -3.0234 -4.5106

Report data Creative Commons License
This HTML file Creative Commons License