GENERAL INFO

Title: 000117133
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89754
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 32 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: -778.243561574 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3050 0.0718 -0.1635 0.3535

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.5014 -108.8068 -117.3309 0.0694 -1.0183 2.3349

JOB |

Energies

Energy Value Units
SCF Done: -778.243521338 Eh
Zero-point correction 0.449418 Eh
Thermal correction to Energy 0.473351 Eh
Thermal correction to Enthalpy 0.474295 Eh
Thermal correction to Gibbs Free Energy 0.392045 Eh
Sum of electronic and zero-point Energies -777.794104 Eh
Sum of electronic and thermal Energies -777.770170 Eh
Sum of electronic and thermal Enthalpies -777.769226 Eh
Sum of electronic and thermal Free Energies -777.851477 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2982 0.1053 -0.1577 0.3534

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.4103 -108.8444 -117.3709 -0.4802 -1.2068 2.1917

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