GENERAL INFO

Title: 000087671
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55722
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: -467.622569312 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2727 -0.6257 1.7567 1.8846

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.1627 -67.8449 -74.2182 1.9773 6.8202 2.3928

JOB |

Energies

Energy Value Units
SCF Done: -467.622528285 Eh
Zero-point correction 0.277007 Eh
Thermal correction to Energy 0.291604 Eh
Thermal correction to Enthalpy 0.292548 Eh
Thermal correction to Gibbs Free Energy 0.234513 Eh
Sum of electronic and zero-point Energies -467.345521 Eh
Sum of electronic and thermal Energies -467.330924 Eh
Sum of electronic and thermal Enthalpies -467.329980 Eh
Sum of electronic and thermal Free Energies -467.388015 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3307 0.3339 1.8252 1.8847

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.3249 -66.9114 -75.0334 2.6785 -6.2359 -1.7616

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