GENERAL INFO

Title: 000041465
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27411
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: -778.303129907 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0145 -0.1664 1.6936 1.7018

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.1594 -106.3251 -121.7342 3.3240 -8.3590 -2.2769

JOB |

Energies

Energy Value Units
SCF Done: -778.303155132 Eh
Zero-point correction 0.450036 Eh
Thermal correction to Energy 0.474227 Eh
Thermal correction to Enthalpy 0.475171 Eh
Thermal correction to Gibbs Free Energy 0.391784 Eh
Sum of electronic and zero-point Energies -777.853119 Eh
Sum of electronic and thermal Energies -777.828928 Eh
Sum of electronic and thermal Enthalpies -777.827984 Eh
Sum of electronic and thermal Free Energies -777.911371 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0230 0.0801 -1.6998 1.7018

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.0494 -106.6223 -121.5370 -2.9534 8.6797 -2.9726

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