GENERAL INFO

Title: 000141999
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72936
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 18 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: -466.424029312 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2340 0.7533 1.1851 1.8694

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.0824 -67.0648 -70.5574 -4.8588 -6.1387 0.6960

JOB |

Energies

Energy Value Units
SCF Done: -466.424019881 Eh
Zero-point correction 0.257140 Eh
Thermal correction to Energy 0.269570 Eh
Thermal correction to Enthalpy 0.270514 Eh
Thermal correction to Gibbs Free Energy 0.219707 Eh
Sum of electronic and zero-point Energies -466.166880 Eh
Sum of electronic and thermal Energies -466.154450 Eh
Sum of electronic and thermal Enthalpies -466.153506 Eh
Sum of electronic and thermal Free Energies -466.204313 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2526 -0.8366 1.1074 1.8695

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.3848 -66.7927 -70.6348 -5.2992 5.7490 -0.4971

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