GENERAL INFO

Title: 000107191
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85442
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: -699.560099355 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1590 -2.6524 -1.5233 3.7439

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.7273 -109.6330 -105.0034 -12.9856 -6.6437 -3.1585

JOB |

Energies

Energy Value Units
SCF Done: -699.560104579 Eh
Zero-point correction 0.384589 Eh
Thermal correction to Energy 0.401370 Eh
Thermal correction to Enthalpy 0.402314 Eh
Thermal correction to Gibbs Free Energy 0.341127 Eh
Sum of electronic and zero-point Energies -699.175515 Eh
Sum of electronic and thermal Energies -699.158735 Eh
Sum of electronic and thermal Enthalpies -699.157791 Eh
Sum of electronic and thermal Free Energies -699.218977 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0991 2.5577 1.7519 3.7439

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.3533 -109.5021 -105.7162 12.6340 7.7888 -3.7658

Report data Creative Commons License
This HTML file Creative Commons License