GENERAL INFO

Title: 000248482
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150539
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: -503.312545784 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9065 0.6767 -0.5464 1.2562

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.4341 -66.0157 -75.8965 -3.7483 3.6853 -4.7084

JOB |

Energies

Energy Value Units
SCF Done: -503.312512901 Eh
Zero-point correction 0.240840 Eh
Thermal correction to Energy 0.253651 Eh
Thermal correction to Enthalpy 0.254595 Eh
Thermal correction to Gibbs Free Energy 0.201009 Eh
Sum of electronic and zero-point Energies -503.071673 Eh
Sum of electronic and thermal Energies -503.058862 Eh
Sum of electronic and thermal Enthalpies -503.057918 Eh
Sum of electronic and thermal Free Energies -503.111503 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8886 0.7499 0.4755 1.2562

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.2931 -65.0185 -76.7436 4.1057 3.2550 3.7325

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