GENERAL INFO

Title: 000108558
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85903
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: -617.880354036 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3922 1.2119 1.3275 3.8390

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.6618 -78.3453 -79.7298 -0.3753 -10.8683 -1.2352

JOB |

Energies

Energy Value Units
SCF Done: -617.880326910 Eh
Zero-point correction 0.285320 Eh
Thermal correction to Energy 0.302488 Eh
Thermal correction to Enthalpy 0.303432 Eh
Thermal correction to Gibbs Free Energy 0.236729 Eh
Sum of electronic and zero-point Energies -617.595007 Eh
Sum of electronic and thermal Energies -617.577839 Eh
Sum of electronic and thermal Enthalpies -617.576895 Eh
Sum of electronic and thermal Free Energies -617.643598 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3617 1.3286 1.2927 3.8389

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.4117 -78.3962 -79.5496 -0.1925 -10.8073 -0.9979

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