GENERAL INFO

Title: 000229662
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141419
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H16O2
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: -616.493735590 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5913 1.0331 1.4901 1.9072

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.3389 -81.8649 -86.0025 4.2981 4.6173 -4.5928

JOB |

Energies

Energy Value Units
SCF Done: -616.493634160 Eh
Zero-point correction 0.252647 Eh
Thermal correction to Energy 0.265532 Eh
Thermal correction to Enthalpy 0.266477 Eh
Thermal correction to Gibbs Free Energy 0.211256 Eh
Sum of electronic and zero-point Energies -616.240987 Eh
Sum of electronic and thermal Energies -616.228102 Eh
Sum of electronic and thermal Enthalpies -616.227158 Eh
Sum of electronic and thermal Free Energies -616.282378 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5472 -0.5789 1.7329 1.9072

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.7813 -79.7075 -88.1460 2.8980 -5.8126 2.7640

Report data Creative Commons License
This HTML file Creative Commons License