GENERAL INFO

Title: 000242020
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146529
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H18O5
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: -766.986525468 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7419 1.1071 2.5647 2.8903

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.1182 -89.0093 -96.9517 -5.2638 -2.5666 2.1620

JOB |

Energies

Energy Value Units
SCF Done: -766.986519665 Eh
Zero-point correction 0.270618 Eh
Thermal correction to Energy 0.289604 Eh
Thermal correction to Enthalpy 0.290548 Eh
Thermal correction to Gibbs Free Energy 0.221285 Eh
Sum of electronic and zero-point Energies -766.715902 Eh
Sum of electronic and thermal Energies -766.696916 Eh
Sum of electronic and thermal Enthalpies -766.695971 Eh
Sum of electronic and thermal Free Energies -766.765234 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7300 1.1299 -2.5582 2.8903

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.1418 -88.7847 -97.2838 5.3877 -2.3089 -2.1181

Report data Creative Commons License
This HTML file Creative Commons License