GENERAL INFO

Title: 000159005
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96712
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: -661.499594649 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2206 0.9093 1.2199 1.9506

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.3390 -98.2646 -102.8507 0.8111 5.8302 -1.2666

JOB |

Energies

Energy Value Units
SCF Done: -661.499595224 Eh
Zero-point correction 0.376366 Eh
Thermal correction to Energy 0.393745 Eh
Thermal correction to Enthalpy 0.394689 Eh
Thermal correction to Gibbs Free Energy 0.333442 Eh
Sum of electronic and zero-point Energies -661.123229 Eh
Sum of electronic and thermal Energies -661.105851 Eh
Sum of electronic and thermal Enthalpies -661.104906 Eh
Sum of electronic and thermal Free Energies -661.166153 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2066 0.8967 1.2428 1.9505

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.1591 -98.3627 -102.9774 0.7960 5.7946 -1.3352

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