GENERAL INFO

Title: 000094748
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61563
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 14 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: -464.054849824 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6224 -1.2870 0.1399 1.4364

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.2236 -63.6923 -70.1704 -2.6141 0.0605 -0.5700

JOB |

Energies

Energy Value Units
SCF Done: -464.054845072 Eh
Zero-point correction 0.212840 Eh
Thermal correction to Energy 0.224679 Eh
Thermal correction to Enthalpy 0.225623 Eh
Thermal correction to Gibbs Free Energy 0.173475 Eh
Sum of electronic and zero-point Energies -463.842006 Eh
Sum of electronic and thermal Energies -463.830166 Eh
Sum of electronic and thermal Enthalpies -463.829222 Eh
Sum of electronic and thermal Free Energies -463.881370 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6269 -1.2926 0.0003 1.4366

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.3553 -63.7235 -70.2196 2.4099 0.0222 0.0223

Report data Creative Commons License
This HTML file Creative Commons License