GENERAL INFO

Title: 000061418
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44834
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 26 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: -736.666614989 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8638 1.5589 0.6008 1.8808

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.1052 -110.0474 -104.6612 -5.6002 -1.7784 -2.1915

JOB |

Energies

Energy Value Units
SCF Done: -736.666444477 Eh
Zero-point correction 0.379546 Eh
Thermal correction to Energy 0.397863 Eh
Thermal correction to Enthalpy 0.398807 Eh
Thermal correction to Gibbs Free Energy 0.333198 Eh
Sum of electronic and zero-point Energies -736.286898 Eh
Sum of electronic and thermal Energies -736.268582 Eh
Sum of electronic and thermal Enthalpies -736.267638 Eh
Sum of electronic and thermal Free Energies -736.333247 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8644 -1.6607 0.1825 1.8811

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.0199 -110.7215 -104.0257 5.7484 -0.8118 0.9672

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