GENERAL INFO

Title: 000033740
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21665
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 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: -625.842019850 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0440 -1.7830 0.3952 1.8268

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.4385 -103.6490 -93.3149 7.0711 -1.5192 0.4697

JOB |

Energies

Energy Value Units
SCF Done: -625.841919283 Eh
Zero-point correction 0.412386 Eh
Thermal correction to Energy 0.433239 Eh
Thermal correction to Enthalpy 0.434183 Eh
Thermal correction to Gibbs Free Energy 0.359399 Eh
Sum of electronic and zero-point Energies -625.429533 Eh
Sum of electronic and thermal Energies -625.408681 Eh
Sum of electronic and thermal Enthalpies -625.407736 Eh
Sum of electronic and thermal Free Energies -625.482521 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0365 -1.7317 0.5804 1.8268

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.3791 -103.4734 -93.5838 6.8633 -2.2967 1.6309

Report data Creative Commons License
This HTML file Creative Commons License