GENERAL INFO

Title: 000223539
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131727
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: -617.949759238 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8723 -0.5522 2.3704 3.7648

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.7709 -80.0805 -85.5711 -2.3446 5.9586 2.0973

JOB |

Energies

Energy Value Units
SCF Done: -617.949742522 Eh
Zero-point correction 0.285705 Eh
Thermal correction to Energy 0.302233 Eh
Thermal correction to Enthalpy 0.303177 Eh
Thermal correction to Gibbs Free Energy 0.242295 Eh
Sum of electronic and zero-point Energies -617.664037 Eh
Sum of electronic and thermal Energies -617.647510 Eh
Sum of electronic and thermal Enthalpies -617.646565 Eh
Sum of electronic and thermal Free Energies -617.707448 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9277 0.5069 -2.3118 3.7647

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.4087 -79.8890 -85.1884 3.3692 -5.8955 1.9985

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