GENERAL INFO

Title: 000172209
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107831
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: -580.841652514 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9294 -1.5437 -0.1298 1.8066

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.4753 -86.0845 -74.2570 -6.0810 1.3053 0.1701

JOB |

Energies

Energy Value Units
SCF Done: -580.841640661 Eh
Zero-point correction 0.287748 Eh
Thermal correction to Energy 0.303801 Eh
Thermal correction to Enthalpy 0.304745 Eh
Thermal correction to Gibbs Free Energy 0.242114 Eh
Sum of electronic and zero-point Energies -580.553893 Eh
Sum of electronic and thermal Energies -580.537840 Eh
Sum of electronic and thermal Enthalpies -580.536896 Eh
Sum of electronic and thermal Free Energies -580.599527 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9319 -1.3570 0.7436 1.8063

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.5752 -84.3813 -76.1248 6.3497 -1.1310 4.2842

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