GENERAL INFO

Title: 000035785
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23205
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 22 O 1
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: -582.993906372 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0076 0.2777 -2.6809 2.6952

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.9832 -85.4665 -91.5923 0.8009 -5.0289 -2.0306

JOB |

Energies

Energy Value Units
SCF Done: -582.993882849 Eh
Zero-point correction 0.317734 Eh
Thermal correction to Energy 0.334258 Eh
Thermal correction to Enthalpy 0.335202 Eh
Thermal correction to Gibbs Free Energy 0.273493 Eh
Sum of electronic and zero-point Energies -582.676148 Eh
Sum of electronic and thermal Energies -582.659625 Eh
Sum of electronic and thermal Enthalpies -582.658681 Eh
Sum of electronic and thermal Free Energies -582.720390 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0744 -0.2050 -2.6864 2.6952

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.6839 -85.6010 -91.7734 0.7455 4.8289 2.0193

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