GENERAL INFO

Title: 000219511
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128838
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H24O
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: -508.090492435 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6413 1.6662 0.1774 1.7941

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.6758 -83.5316 -75.3502 1.3773 -0.1728 2.3303

JOB |

Energies

Energy Value Units
SCF Done: -508.090495640 Eh
Zero-point correction 0.328611 Eh
Thermal correction to Energy 0.345084 Eh
Thermal correction to Enthalpy 0.346028 Eh
Thermal correction to Gibbs Free Energy 0.284572 Eh
Sum of electronic and zero-point Energies -507.761885 Eh
Sum of electronic and thermal Energies -507.745412 Eh
Sum of electronic and thermal Enthalpies -507.744468 Eh
Sum of electronic and thermal Free Energies -507.805923 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6379 -1.6647 0.2022 1.7942

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.6714 -83.6254 -75.2853 1.3921 0.1354 -2.2462

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