GENERAL INFO

Title: 000298071
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188705
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H26O
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: -661.479761988 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0945 1.1710 -1.1716 1.6591

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.0456 -96.8560 -103.7074 5.1065 -4.7297 -1.4722

JOB |

Energies

Energy Value Units
SCF Done: -661.479842212 Eh
Zero-point correction 0.375851 Eh
Thermal correction to Energy 0.393445 Eh
Thermal correction to Enthalpy 0.394389 Eh
Thermal correction to Gibbs Free Energy 0.332961 Eh
Sum of electronic and zero-point Energies -661.103991 Eh
Sum of electronic and thermal Energies -661.086397 Eh
Sum of electronic and thermal Enthalpies -661.085453 Eh
Sum of electronic and thermal Free Energies -661.146881 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0508 -1.1448 1.1998 1.6591

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.6637 -97.4840 -103.5563 -4.9719 4.9975 -1.4035

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