GENERAL INFO

Title: 000111407
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88492
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: -467.623480038 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6387 1.1685 -1.1182 1.7389

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.0056 -70.2170 -71.2258 -1.5544 3.8977 2.6235

JOB |

Energies

Energy Value Units
SCF Done: -467.623446475 Eh
Zero-point correction 0.276368 Eh
Thermal correction to Energy 0.291128 Eh
Thermal correction to Enthalpy 0.292073 Eh
Thermal correction to Gibbs Free Energy 0.234376 Eh
Sum of electronic and zero-point Energies -467.347079 Eh
Sum of electronic and thermal Energies -467.332318 Eh
Sum of electronic and thermal Enthalpies -467.331374 Eh
Sum of electronic and thermal Free Energies -467.389071 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6346 -1.0195 -1.2578 1.7390

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.0164 -69.5598 -71.8408 -1.0425 -4.0179 -2.4441

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