GENERAL INFO

Title: 000075694
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47889
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: -617.882496495 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2284 0.7888 -2.5289 2.6589

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.1337 -81.1198 -85.1370 -2.2396 -0.8331 -1.2241

JOB |

Energies

Energy Value Units
SCF Done: -617.882436566 Eh
Zero-point correction 0.283395 Eh
Thermal correction to Energy 0.300652 Eh
Thermal correction to Enthalpy 0.301596 Eh
Thermal correction to Gibbs Free Energy 0.237795 Eh
Sum of electronic and zero-point Energies -617.599042 Eh
Sum of electronic and thermal Energies -617.581784 Eh
Sum of electronic and thermal Enthalpies -617.580840 Eh
Sum of electronic and thermal Free Energies -617.644642 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2898 1.4955 2.1795 2.6591

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.0929 -80.7065 -85.9422 1.4452 -1.7618 -0.1435

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