GENERAL INFO

Title: 000251153
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155247
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H16O
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: -503.297949441 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3069 1.1211 0.8548 1.4428

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.1552 -75.6615 -68.3260 0.8926 -0.5615 -2.2221

JOB |

Energies

Energy Value Units
SCF Done: -503.297948629 Eh
Zero-point correction 0.241391 Eh
Thermal correction to Energy 0.254077 Eh
Thermal correction to Enthalpy 0.255021 Eh
Thermal correction to Gibbs Free Energy 0.200224 Eh
Sum of electronic and zero-point Energies -503.056558 Eh
Sum of electronic and thermal Energies -503.043872 Eh
Sum of electronic and thermal Enthalpies -503.042928 Eh
Sum of electronic and thermal Free Energies -503.097725 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4511 0.0018 -1.3702 1.4425

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.9623 -68.7161 -75.0071 -0.5902 0.4990 2.8028

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