GENERAL INFO

Title: 000100715
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81326
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 20 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: -958.454979059 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4806 -2.7710 -0.6740 5.3112

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.3520 -124.6167 -119.0013 7.2533 -8.8601 -1.4300

JOB |

Energies

Energy Value Units
SCF Done: -958.455033280 Eh
Zero-point correction 0.327227 Eh
Thermal correction to Energy 0.345874 Eh
Thermal correction to Enthalpy 0.346818 Eh
Thermal correction to Gibbs Free Energy 0.281518 Eh
Sum of electronic and zero-point Energies -958.127807 Eh
Sum of electronic and thermal Energies -958.109159 Eh
Sum of electronic and thermal Enthalpies -958.108215 Eh
Sum of electronic and thermal Free Energies -958.173516 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4492 2.8700 0.4211 5.3113

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.4465 -124.9549 -119.3429 -6.7224 9.4605 -0.6858

Report data Creative Commons License
This HTML file Creative Commons License