GENERAL INFO

Title: 000077346
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48102
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: -541.619082107 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4499 0.6265 -1.3291 2.0643

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.7643 -71.7670 -74.9306 0.1033 -6.3104 3.8222

JOB |

Energies

Energy Value Units
SCF Done: -541.618832043 Eh
Zero-point correction 0.262512 Eh
Thermal correction to Energy 0.276084 Eh
Thermal correction to Enthalpy 0.277028 Eh
Thermal correction to Gibbs Free Energy 0.221621 Eh
Sum of electronic and zero-point Energies -541.356320 Eh
Sum of electronic and thermal Energies -541.342748 Eh
Sum of electronic and thermal Enthalpies -541.341804 Eh
Sum of electronic and thermal Free Energies -541.397211 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3718 0.4887 -1.4623 2.0637

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.1776 -70.8416 -76.4565 -0.7317 -6.1621 3.4446

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