GENERAL INFO

Title: 000254550
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157220
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H18O4
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: -691.919747663 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0006 -1.9148 -0.0357 1.9151

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.2569 -78.6218 -80.1583 -0.1254 3.3298 0.0635

JOB |

Energies

Energy Value Units
SCF Done: -691.919772735 Eh
Zero-point correction 0.266793 Eh
Thermal correction to Energy 0.284585 Eh
Thermal correction to Enthalpy 0.285530 Eh
Thermal correction to Gibbs Free Energy 0.217841 Eh
Sum of electronic and zero-point Energies -691.652980 Eh
Sum of electronic and thermal Energies -691.635187 Eh
Sum of electronic and thermal Enthalpies -691.634243 Eh
Sum of electronic and thermal Free Energies -691.701932 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0041 0.0117 1.9150 1.9150

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.0127 -80.4046 -78.7952 4.1742 -0.0142 -0.0182

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