GENERAL INFO

Title: 000077255
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48184
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 30 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: -739.058858671 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6350 1.6956 -0.2025 1.8219

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.1824 -115.1254 -105.7772 -7.1502 0.9158 1.0683

JOB |

Energies

Energy Value Units
SCF Done: -739.058738086 Eh
Zero-point correction 0.421759 Eh
Thermal correction to Energy 0.443918 Eh
Thermal correction to Enthalpy 0.444862 Eh
Thermal correction to Gibbs Free Energy 0.365426 Eh
Sum of electronic and zero-point Energies -738.636979 Eh
Sum of electronic and thermal Energies -738.614820 Eh
Sum of electronic and thermal Enthalpies -738.613876 Eh
Sum of electronic and thermal Free Energies -738.693312 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6347 -1.7071 0.0479 1.8219

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.1106 -115.2753 -105.6570 7.3013 -0.2985 0.1435

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