GENERAL INFO

Title: 000111525
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88440
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 20 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: -580.834014612 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6795 -1.5599 -0.3392 2.3171

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.0071 -83.6129 -79.8951 -8.1945 -2.4355 -1.5389

JOB |

Energies

Energy Value Units
SCF Done: -580.834011532 Eh
Zero-point correction 0.287097 Eh
Thermal correction to Energy 0.303698 Eh
Thermal correction to Enthalpy 0.304642 Eh
Thermal correction to Gibbs Free Energy 0.239975 Eh
Sum of electronic and zero-point Energies -580.546915 Eh
Sum of electronic and thermal Energies -580.530314 Eh
Sum of electronic and thermal Enthalpies -580.529369 Eh
Sum of electronic and thermal Free Energies -580.594036 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6716 1.5840 0.2552 2.3170

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.0726 -84.0780 -79.6797 8.3767 2.2856 -1.2059

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