GENERAL INFO

Title: 000249484
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153300
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: -617.951752644 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3441 0.6330 0.1418 0.7343

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.3739 -76.3848 -79.5991 -4.1091 9.8426 -1.4671

JOB |

Energies

Energy Value Units
SCF Done: -617.951804042 Eh
Zero-point correction 0.286469 Eh
Thermal correction to Energy 0.302824 Eh
Thermal correction to Enthalpy 0.303768 Eh
Thermal correction to Gibbs Free Energy 0.241483 Eh
Sum of electronic and zero-point Energies -617.665335 Eh
Sum of electronic and thermal Energies -617.648980 Eh
Sum of electronic and thermal Enthalpies -617.648036 Eh
Sum of electronic and thermal Free Energies -617.710321 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2930 0.6611 0.1263 0.7341

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.2543 -77.2558 -79.8534 -5.8916 10.2979 -0.6604

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