GENERAL INFO

Title: 000164822
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104125
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: -389.150210271 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0315 -1.3822 -0.9809 1.6952

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.1487 -54.5679 -58.1915 -1.6477 -0.5764 -2.3797

JOB |

Energies

Energy Value Units
SCF Done: -389.150210639 Eh
Zero-point correction 0.225370 Eh
Thermal correction to Energy 0.235281 Eh
Thermal correction to Enthalpy 0.236226 Eh
Thermal correction to Gibbs Free Energy 0.191795 Eh
Sum of electronic and zero-point Energies -388.924840 Eh
Sum of electronic and thermal Energies -388.914929 Eh
Sum of electronic and thermal Enthalpies -388.913985 Eh
Sum of electronic and thermal Free Energies -388.958416 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0565 -1.3914 -0.9665 1.6951

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.2083 -54.5601 -58.1386 -1.5257 -0.5818 -2.4101

Report data Creative Commons License
This HTML file Creative Commons License