GENERAL INFO

Title: 000225049
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134925
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H20O3
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: -617.935685967 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1877 1.0940 2.1483 3.9967

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.1024 -81.9011 -83.2725 -5.5169 -8.5759 -0.8019

JOB |

Energies

Energy Value Units
SCF Done: -617.935653795 Eh
Zero-point correction 0.286743 Eh
Thermal correction to Energy 0.303675 Eh
Thermal correction to Enthalpy 0.304619 Eh
Thermal correction to Gibbs Free Energy 0.238016 Eh
Sum of electronic and zero-point Energies -617.648910 Eh
Sum of electronic and thermal Energies -617.631979 Eh
Sum of electronic and thermal Enthalpies -617.631035 Eh
Sum of electronic and thermal Free Energies -617.697638 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2939 2.2151 -0.4662 3.9968

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.0459 -81.9246 -81.6492 9.1156 -1.0833 0.3943

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