GENERAL INFO

Title: 000140597
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72583
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 22 O 2
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: -543.984935182 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8256 -1.2699 -1.3071 2.5796

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.1476 -75.7502 -80.2003 5.2262 -9.7026 2.4107

JOB |

Energies

Energy Value Units
SCF Done: -543.984855869 Eh
Zero-point correction 0.302922 Eh
Thermal correction to Energy 0.319296 Eh
Thermal correction to Enthalpy 0.320240 Eh
Thermal correction to Gibbs Free Energy 0.257017 Eh
Sum of electronic and zero-point Energies -543.681934 Eh
Sum of electronic and thermal Energies -543.665560 Eh
Sum of electronic and thermal Enthalpies -543.664616 Eh
Sum of electronic and thermal Free Energies -543.727839 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8248 -1.4153 -1.1494 2.5796

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.9635 -75.3808 -80.8285 4.2213 -10.1871 1.9615

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