GENERAL INFO

Title: 000110894
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88782
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 20 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: -542.787354357 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4384 2.5881 2.1344 3.3832

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.2350 -78.5734 -76.4309 1.2126 -1.6120 -1.9612

JOB |

Energies

Energy Value Units
SCF Done: -542.787368501 Eh
Zero-point correction 0.282385 Eh
Thermal correction to Energy 0.297853 Eh
Thermal correction to Enthalpy 0.298797 Eh
Thermal correction to Gibbs Free Energy 0.238078 Eh
Sum of electronic and zero-point Energies -542.504983 Eh
Sum of electronic and thermal Energies -542.489516 Eh
Sum of electronic and thermal Enthalpies -542.488572 Eh
Sum of electronic and thermal Free Energies -542.549291 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4308 -3.0182 1.4668 3.3833

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.2014 -79.7613 -75.4126 0.8457 1.7915 1.0886

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