GENERAL INFO

Title: 000170582
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102322
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 22 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: -468.830465957 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2300 1.7583 1.0395 2.0555

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.2858 -79.4707 -69.7102 2.6515 2.1348 -4.1026

JOB |

Energies

Energy Value Units
SCF Done: -468.830431439 Eh
Zero-point correction 0.300512 Eh
Thermal correction to Energy 0.315628 Eh
Thermal correction to Enthalpy 0.316572 Eh
Thermal correction to Gibbs Free Energy 0.258167 Eh
Sum of electronic and zero-point Energies -468.529920 Eh
Sum of electronic and thermal Energies -468.514803 Eh
Sum of electronic and thermal Enthalpies -468.513859 Eh
Sum of electronic and thermal Free Energies -468.572265 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2554 -1.7768 -1.0016 2.0556

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.2485 -79.9094 -69.3254 -2.5947 -1.7825 -3.7926

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