GENERAL INFO

Title: 000136614
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69454
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 18 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: -541.580312968 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3746 -0.5464 -1.3963 1.5455

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.1839 -73.1823 -78.5400 0.7653 -1.7302 -1.8787

JOB |

Energies

Energy Value Units
SCF Done: -541.580291845 Eh
Zero-point correction 0.258591 Eh
Thermal correction to Energy 0.273778 Eh
Thermal correction to Enthalpy 0.274722 Eh
Thermal correction to Gibbs Free Energy 0.215878 Eh
Sum of electronic and zero-point Energies -541.321701 Eh
Sum of electronic and thermal Energies -541.306514 Eh
Sum of electronic and thermal Enthalpies -541.305570 Eh
Sum of electronic and thermal Free Energies -541.364413 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2319 0.0077 -1.5278 1.5454

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.8653 -72.7911 -78.8656 -0.0197 -0.1946 -0.0001

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