GENERAL INFO

Title: 000083349
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55455
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: -541.593814690 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0502 -0.9528 1.1356 1.4832

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.9851 -76.7751 -81.4464 1.2012 4.5704 -8.7323

JOB |

Energies

Energy Value Units
SCF Done: -541.593746214 Eh
Zero-point correction 0.258769 Eh
Thermal correction to Energy 0.274168 Eh
Thermal correction to Enthalpy 0.275112 Eh
Thermal correction to Gibbs Free Energy 0.212848 Eh
Sum of electronic and zero-point Energies -541.334978 Eh
Sum of electronic and thermal Energies -541.319578 Eh
Sum of electronic and thermal Enthalpies -541.318634 Eh
Sum of electronic and thermal Free Energies -541.380898 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1602 -0.5186 -1.3802 1.4831

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.1802 -87.2261 -71.4461 -5.7330 -0.9370 2.0461

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