GENERAL INFO

Title: 000140225
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108372
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 26 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: -699.565667300 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2021 0.2813 1.5819 1.6193

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.6199 -103.0404 -101.5996 2.8924 -5.7549 -6.4126

JOB |

Energies

Energy Value Units
SCF Done: -699.565672743 Eh
Zero-point correction 0.379812 Eh
Thermal correction to Energy 0.399821 Eh
Thermal correction to Enthalpy 0.400766 Eh
Thermal correction to Gibbs Free Energy 0.328131 Eh
Sum of electronic and zero-point Energies -699.185860 Eh
Sum of electronic and thermal Energies -699.165851 Eh
Sum of electronic and thermal Enthalpies -699.164907 Eh
Sum of electronic and thermal Free Energies -699.237542 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1986 -0.3082 1.5774 1.6194

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.7976 -103.1567 -101.3840 2.5885 5.9369 6.5538

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