GENERAL INFO

Title: 000239554
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153864
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H18O4
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: -806.007114334 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6795 -0.1461 1.9003 2.0235

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.5089 -93.6160 -100.5624 -8.3894 2.9543 6.9602

JOB |

Energies

Energy Value Units
SCF Done: -806.007134822 Eh
Zero-point correction 0.287076 Eh
Thermal correction to Energy 0.304598 Eh
Thermal correction to Enthalpy 0.305542 Eh
Thermal correction to Gibbs Free Energy 0.241182 Eh
Sum of electronic and zero-point Energies -805.720059 Eh
Sum of electronic and thermal Energies -805.702537 Eh
Sum of electronic and thermal Enthalpies -805.701593 Eh
Sum of electronic and thermal Free Energies -805.765953 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4922 -0.4246 1.9153 2.0226

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.4563 -88.6435 -102.4894 -6.7644 -6.5628 -2.2052

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