GENERAL INFO

Title: 000083763
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55218
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: -467.642587327 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3616 1.1790 -1.1204 2.1212

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.2449 -72.0947 -66.9465 5.0612 -5.0771 0.9935

JOB |

Energies

Energy Value Units
SCF Done: -467.642592853 Eh
Zero-point correction 0.281718 Eh
Thermal correction to Energy 0.294460 Eh
Thermal correction to Enthalpy 0.295405 Eh
Thermal correction to Gibbs Free Energy 0.243123 Eh
Sum of electronic and zero-point Energies -467.360875 Eh
Sum of electronic and thermal Energies -467.348133 Eh
Sum of electronic and thermal Enthalpies -467.347188 Eh
Sum of electronic and thermal Free Energies -467.399470 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3425 1.1745 -1.1479 2.1212

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.0755 -72.0922 -67.1291 5.0274 -5.3282 1.1134

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