GENERAL INFO

Title: 000127065
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67768
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 28 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: -737.812932476 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6609 1.3739 -0.3220 3.0119

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.3598 -110.5475 -105.3278 16.9977 -7.1362 2.5772

JOB |

Energies

Energy Value Units
SCF Done: -737.812941229 Eh
Zero-point correction 0.398340 Eh
Thermal correction to Energy 0.420550 Eh
Thermal correction to Enthalpy 0.421495 Eh
Thermal correction to Gibbs Free Energy 0.342985 Eh
Sum of electronic and zero-point Energies -737.414601 Eh
Sum of electronic and thermal Energies -737.392391 Eh
Sum of electronic and thermal Enthalpies -737.391447 Eh
Sum of electronic and thermal Free Energies -737.469956 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6494 1.3967 0.3183 3.0119

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.1702 -110.9032 -105.3324 -17.6992 -7.1998 -2.6553

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