GENERAL INFO

Title: 000094396
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61820
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 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: -775.893000730 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6102 -1.0215 -1.1091 1.6266

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.6974 -105.4168 -113.5835 0.9028 5.7418 -2.7210

JOB |

Energies

Energy Value Units
SCF Done: -775.893101799 Eh
Zero-point correction 0.410162 Eh
Thermal correction to Energy 0.429966 Eh
Thermal correction to Enthalpy 0.430910 Eh
Thermal correction to Gibbs Free Energy 0.361041 Eh
Sum of electronic and zero-point Energies -775.482940 Eh
Sum of electronic and thermal Energies -775.463136 Eh
Sum of electronic and thermal Enthalpies -775.462192 Eh
Sum of electronic and thermal Free Energies -775.532061 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0323 -0.5801 -1.1156 1.6269

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.1530 -106.9066 -113.6139 -3.5617 6.2948 0.5034

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