GENERAL INFO

Title: 000094116
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61983
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: -541.563462459 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3710 -1.4947 0.8781 2.2101

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.7580 -69.7910 -80.0318 -0.3290 6.0697 0.2728

JOB |

Energies

Energy Value Units
SCF Done: -541.563450040 Eh
Zero-point correction 0.261479 Eh
Thermal correction to Energy 0.274687 Eh
Thermal correction to Enthalpy 0.275631 Eh
Thermal correction to Gibbs Free Energy 0.223330 Eh
Sum of electronic and zero-point Energies -541.301971 Eh
Sum of electronic and thermal Energies -541.288763 Eh
Sum of electronic and thermal Enthalpies -541.287819 Eh
Sum of electronic and thermal Free Energies -541.340120 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3665 -1.5131 0.8533 2.2102

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.8849 -69.9149 -80.0743 -0.5778 6.1209 0.5316

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