GENERAL INFO

Title: 000181329
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106225
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: -736.603117398 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3691 -0.0996 -1.2130 1.8318

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.6636 -113.2553 -101.8531 8.9355 -9.6407 2.2410

JOB |

Energies

Energy Value Units
SCF Done: -736.603135740 Eh
Zero-point correction 0.376443 Eh
Thermal correction to Energy 0.396902 Eh
Thermal correction to Enthalpy 0.397846 Eh
Thermal correction to Gibbs Free Energy 0.325548 Eh
Sum of electronic and zero-point Energies -736.226693 Eh
Sum of electronic and thermal Energies -736.206234 Eh
Sum of electronic and thermal Enthalpies -736.205289 Eh
Sum of electronic and thermal Free Energies -736.277587 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3694 0.4527 1.1296 1.8319

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.0574 -111.0187 -103.7834 -6.0310 11.8385 4.6769

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