GENERAL INFO

Title: 000246071
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151941
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H18O2
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: -655.764724434 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1980 -0.1216 1.9714 1.9851

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.9666 -89.3609 -89.9411 -0.1065 2.0770 -0.2117

JOB |

Energies

Energy Value Units
SCF Done: -655.764713949 Eh
Zero-point correction 0.277856 Eh
Thermal correction to Energy 0.292690 Eh
Thermal correction to Enthalpy 0.293635 Eh
Thermal correction to Gibbs Free Energy 0.235888 Eh
Sum of electronic and zero-point Energies -655.486858 Eh
Sum of electronic and thermal Energies -655.472023 Eh
Sum of electronic and thermal Enthalpies -655.471079 Eh
Sum of electronic and thermal Free Energies -655.528826 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3386 1.4890 1.2692 1.9856

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.2032 -89.0447 -89.7473 -1.9788 -1.2592 -0.0800

Report data Creative Commons License
This HTML file Creative Commons License