GENERAL INFO

Title: 000078903
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51817
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 14 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: -539.145920448 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6807 0.3934 -1.4217 2.2362

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.2142 -65.0386 -73.4865 0.1305 -5.8397 -2.0843

JOB |

Energies

Energy Value Units
SCF Done: -539.145829856 Eh
Zero-point correction 0.215722 Eh
Thermal correction to Energy 0.228513 Eh
Thermal correction to Enthalpy 0.229457 Eh
Thermal correction to Gibbs Free Energy 0.175850 Eh
Sum of electronic and zero-point Energies -538.930108 Eh
Sum of electronic and thermal Energies -538.917317 Eh
Sum of electronic and thermal Enthalpies -538.916373 Eh
Sum of electronic and thermal Free Energies -538.969979 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5751 -0.6678 -1.4405 2.2365

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.7413 -65.0763 -74.0949 1.4095 5.8344 0.6556

Report data Creative Commons License
This HTML file Creative Commons License