GENERAL INFO

Title: 000105425
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86770
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 20 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: -581.783755004 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3114 -2.9616 -0.8554 4.5242

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.7089 -87.8326 -85.8919 -9.7740 -3.4901 -1.3151

JOB |

Energies

Energy Value Units
SCF Done: -581.783724076 Eh
Zero-point correction 0.294828 Eh
Thermal correction to Energy 0.310850 Eh
Thermal correction to Enthalpy 0.311794 Eh
Thermal correction to Gibbs Free Energy 0.251933 Eh
Sum of electronic and zero-point Energies -581.488896 Eh
Sum of electronic and thermal Energies -581.472874 Eh
Sum of electronic and thermal Enthalpies -581.471930 Eh
Sum of electronic and thermal Free Energies -581.531791 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1311 3.1918 0.6899 4.5241

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.9325 -89.3621 -85.7612 10.5026 2.7774 -1.4106

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