GENERAL INFO

Title: 000285463
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179257
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H18O2
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: -541.593643402 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0129 -1.3590 -0.4923 1.4455

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.1372 -70.3428 -87.9185 -1.8014 -3.8320 0.9348

JOB |

Energies

Energy Value Units
SCF Done: -541.593592795 Eh
Zero-point correction 0.258467 Eh
Thermal correction to Energy 0.273834 Eh
Thermal correction to Enthalpy 0.274778 Eh
Thermal correction to Gibbs Free Energy 0.213417 Eh
Sum of electronic and zero-point Energies -541.335126 Eh
Sum of electronic and thermal Energies -541.319759 Eh
Sum of electronic and thermal Enthalpies -541.318815 Eh
Sum of electronic and thermal Free Energies -541.380176 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0907 -0.2634 -1.4182 1.4453

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.4820 -86.9240 -71.6801 5.0514 2.5142 -1.8776

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