GENERAL INFO

Title: 000081634
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52853
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: -467.643358606 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2177 0.8537 -1.0780 1.8368

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.7710 -67.4397 -72.2407 2.8398 0.8471 0.2261

JOB |

Energies

Energy Value Units
SCF Done: -467.643372390 Eh
Zero-point correction 0.281104 Eh
Thermal correction to Energy 0.293586 Eh
Thermal correction to Enthalpy 0.294531 Eh
Thermal correction to Gibbs Free Energy 0.244242 Eh
Sum of electronic and zero-point Energies -467.362268 Eh
Sum of electronic and thermal Energies -467.349786 Eh
Sum of electronic and thermal Enthalpies -467.348842 Eh
Sum of electronic and thermal Free Energies -467.399131 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2237 -0.6814 -1.1892 1.8374

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.7396 -67.4955 -72.1081 2.9289 -0.3541 0.4956

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