GENERAL INFO

Title: 000281000
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176181
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H32O2
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: -778.305322956 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3424 0.3387 1.2492 1.3388

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.5815 -107.1651 -120.8206 -3.6863 3.1895 1.1194

JOB |

Energies

Energy Value Units
SCF Done: -778.305427287 Eh
Zero-point correction 0.449500 Eh
Thermal correction to Energy 0.473233 Eh
Thermal correction to Enthalpy 0.474177 Eh
Thermal correction to Gibbs Free Energy 0.394512 Eh
Sum of electronic and zero-point Energies -777.855928 Eh
Sum of electronic and thermal Energies -777.832194 Eh
Sum of electronic and thermal Enthalpies -777.831250 Eh
Sum of electronic and thermal Free Energies -777.910915 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4200 0.1123 1.2661 1.3386

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.4597 -108.3132 -119.8875 -4.6436 2.7257 3.1287

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