GENERAL INFO

Title: 000196734
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117560
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 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: -957.272631231 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4250 0.7294 2.4755 2.6155

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.2463 -108.7556 -129.3676 -6.4857 -15.4475 -3.9295

JOB |

Energies

Energy Value Units
SCF Done: -957.272607475 Eh
Zero-point correction 0.302565 Eh
Thermal correction to Energy 0.322605 Eh
Thermal correction to Enthalpy 0.323550 Eh
Thermal correction to Gibbs Free Energy 0.250046 Eh
Sum of electronic and zero-point Energies -956.970042 Eh
Sum of electronic and thermal Energies -956.950002 Eh
Sum of electronic and thermal Enthalpies -956.949058 Eh
Sum of electronic and thermal Free Energies -957.022561 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2073 -2.4862 0.7847 2.6153

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.1205 -130.3498 -110.9474 13.5734 -5.3434 6.8035

Report data Creative Commons License
This HTML file Creative Commons License