GENERAL INFO

Title: 000228639
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142225
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: -503.301844974 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1025 -1.1711 -0.0005 1.1755

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.2594 -68.0789 -77.0531 -7.3237 -0.0011 0.0029

JOB |

Energies

Energy Value Units
SCF Done: -503.301845069 Eh
Zero-point correction 0.240221 Eh
Thermal correction to Energy 0.253422 Eh
Thermal correction to Enthalpy 0.254366 Eh
Thermal correction to Gibbs Free Energy 0.200165 Eh
Sum of electronic and zero-point Energies -503.061625 Eh
Sum of electronic and thermal Energies -503.048423 Eh
Sum of electronic and thermal Enthalpies -503.047479 Eh
Sum of electronic and thermal Free Energies -503.101680 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0922 -1.1719 0.0001 1.1755

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.1403 -68.2964 -77.0531 7.3628 -0.0014 -0.0020

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