GENERAL INFO

Title: 000008888
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8429
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 26 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: -661.439798742 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3420 0.9136 -0.4352 1.6808

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.4980 -103.4812 -98.0088 -0.8235 -0.6868 -0.5541

JOB |

Energies

Energy Value Units
SCF Done: -661.439682880 Eh
Zero-point correction 0.369225 Eh
Thermal correction to Energy 0.390049 Eh
Thermal correction to Enthalpy 0.390993 Eh
Thermal correction to Gibbs Free Energy 0.317059 Eh
Sum of electronic and zero-point Energies -661.070458 Eh
Sum of electronic and thermal Energies -661.049634 Eh
Sum of electronic and thermal Enthalpies -661.048690 Eh
Sum of electronic and thermal Free Energies -661.122624 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2545 -0.9872 0.5260 1.6807

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.5816 -103.4459 -97.8695 0.0750 0.9351 -0.4955

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