GENERAL INFO

Title: 000179645
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109961
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 20 O 2
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: -542.793117652 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2025 -0.7168 -1.2763 1.4777

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.9495 -74.1075 -80.4715 3.5344 3.4417 -1.4270

JOB |

Energies

Energy Value Units
SCF Done: -542.793122521 Eh
Zero-point correction 0.281439 Eh
Thermal correction to Energy 0.297025 Eh
Thermal correction to Enthalpy 0.297969 Eh
Thermal correction to Gibbs Free Energy 0.239879 Eh
Sum of electronic and zero-point Energies -542.511683 Eh
Sum of electronic and thermal Energies -542.496098 Eh
Sum of electronic and thermal Enthalpies -542.495154 Eh
Sum of electronic and thermal Free Energies -542.553243 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4352 0.7386 -1.2032 1.4774

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.0337 -76.0160 -80.1616 -1.8289 -0.7686 3.3149

Report data Creative Commons License
This HTML file Creative Commons License