GENERAL INFO

Title: 000144130
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77443
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 30 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: -701.879525545 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7393 1.3707 -0.6980 1.7067

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.3502 -98.2269 -109.0587 13.3349 -3.8517 0.1593

JOB |

Energies

Energy Value Units
SCF Done: -701.879504531 Eh
Zero-point correction 0.423036 Eh
Thermal correction to Energy 0.445791 Eh
Thermal correction to Enthalpy 0.446735 Eh
Thermal correction to Gibbs Free Energy 0.366556 Eh
Sum of electronic and zero-point Energies -701.456468 Eh
Sum of electronic and thermal Energies -701.433714 Eh
Sum of electronic and thermal Enthalpies -701.432770 Eh
Sum of electronic and thermal Free Energies -701.512949 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7292 1.3893 0.6717 1.7068

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.8995 -98.4818 -109.0757 -13.3791 -3.5004 -0.3781

Report data Creative Commons License
This HTML file Creative Commons License