GENERAL INFO

Title: 000111394
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88500
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 28 O 1
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: -700.728603621 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3845 0.1479 1.3064 1.9093

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.2324 -106.3940 -105.3036 -1.7393 -9.2302 1.2809

JOB |

Energies

Energy Value Units
SCF Done: -700.728612443 Eh
Zero-point correction 0.406938 Eh
Thermal correction to Energy 0.424339 Eh
Thermal correction to Enthalpy 0.425283 Eh
Thermal correction to Gibbs Free Energy 0.364132 Eh
Sum of electronic and zero-point Energies -700.321675 Eh
Sum of electronic and thermal Energies -700.304273 Eh
Sum of electronic and thermal Enthalpies -700.303329 Eh
Sum of electronic and thermal Free Energies -700.364480 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3683 0.1284 1.3253 1.9092

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.9290 -106.4585 -105.4504 -1.6376 -9.3708 1.1873

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