GENERAL INFO

Title: 000137255
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71140
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 16 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: -389.113957099 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8380 -1.3206 -0.0741 1.5658

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.6421 -59.8081 -55.9428 -1.3763 -3.1919 0.1938

JOB |

Energies

Energy Value Units
SCF Done: -389.113992545 Eh
Zero-point correction 0.221547 Eh
Thermal correction to Energy 0.233285 Eh
Thermal correction to Enthalpy 0.234230 Eh
Thermal correction to Gibbs Free Energy 0.184370 Eh
Sum of electronic and zero-point Energies -388.892446 Eh
Sum of electronic and thermal Energies -388.880707 Eh
Sum of electronic and thermal Enthalpies -388.879763 Eh
Sum of electronic and thermal Free Energies -388.929623 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7603 1.3687 0.0069 1.5657

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.2687 -60.0330 -56.1044 -1.4867 3.1433 -0.2738

Report data Creative Commons License
This HTML file Creative Commons License