GENERAL INFO

Title: 000012338
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12837
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 12 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: -272.565355256 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0921 -1.6458 -0.0014 1.6484

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.5521 -40.4631 -38.9780 2.7002 -0.0030 -0.0029

JOB |

Energies

Energy Value Units
SCF Done: -272.565355486 Eh
Zero-point correction 0.161609 Eh
Thermal correction to Energy 0.169998 Eh
Thermal correction to Enthalpy 0.170942 Eh
Thermal correction to Gibbs Free Energy 0.128837 Eh
Sum of electronic and zero-point Energies -272.403746 Eh
Sum of electronic and thermal Energies -272.395357 Eh
Sum of electronic and thermal Enthalpies -272.394413 Eh
Sum of electronic and thermal Free Energies -272.436519 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1186 1.6441 0.0036 1.6484

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.4666 -40.6194 -38.9780 2.6152 0.0085 -0.0031

Report data Creative Commons License
This HTML file Creative Commons License