GENERAL INFO

Title: 000021897
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14011
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 20 O 3
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: -617.916580765 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0437 -0.8727 1.2302 1.8342

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.1650 -89.0531 -79.8718 5.9380 -6.1417 5.0441

JOB |

Energies

Energy Value Units
SCF Done: -617.916627676 Eh
Zero-point correction 0.288531 Eh
Thermal correction to Energy 0.304038 Eh
Thermal correction to Enthalpy 0.304983 Eh
Thermal correction to Gibbs Free Energy 0.244847 Eh
Sum of electronic and zero-point Energies -617.628097 Eh
Sum of electronic and thermal Energies -617.612589 Eh
Sum of electronic and thermal Enthalpies -617.611645 Eh
Sum of electronic and thermal Free Energies -617.671781 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9941 0.8129 1.3097 1.8343

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.6858 -88.5817 -80.8289 5.1659 6.4182 -5.9124

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