GENERAL INFO

Title: 000246570
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151636
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H16O
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: -541.351312575 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2081 0.6218 -0.1268 2.2974

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.8025 -71.1527 -80.8849 6.5885 -0.8747 -0.9731

JOB |

Energies

Energy Value Units
SCF Done: -541.351302079 Eh
Zero-point correction 0.244008 Eh
Thermal correction to Energy 0.258529 Eh
Thermal correction to Enthalpy 0.259473 Eh
Thermal correction to Gibbs Free Energy 0.203124 Eh
Sum of electronic and zero-point Energies -541.107294 Eh
Sum of electronic and thermal Energies -541.092773 Eh
Sum of electronic and thermal Enthalpies -541.091829 Eh
Sum of electronic and thermal Free Energies -541.148179 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2710 -0.3098 0.1586 2.2975

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.1547 -73.1397 -80.7558 -6.6102 1.3853 -1.2962

Report data Creative Commons License
This HTML file Creative Commons License