GENERAL INFO

Title: 000103623
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83575
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 20 O 1
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: -467.634843122 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8056 0.3840 -1.4243 2.3316

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.5455 -71.0047 -69.6001 1.2151 -7.1638 0.9777

JOB |

Energies

Energy Value Units
SCF Done: -467.634828989 Eh
Zero-point correction 0.280505 Eh
Thermal correction to Energy 0.293674 Eh
Thermal correction to Enthalpy 0.294618 Eh
Thermal correction to Gibbs Free Energy 0.241916 Eh
Sum of electronic and zero-point Energies -467.354324 Eh
Sum of electronic and thermal Energies -467.341155 Eh
Sum of electronic and thermal Enthalpies -467.340211 Eh
Sum of electronic and thermal Free Energies -467.392913 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8132 -0.3844 1.4146 2.3316

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.4996 -70.9934 -69.5297 -1.1618 7.0861 0.8302

Report data Creative Commons License
This HTML file Creative Commons License