GENERAL INFO

Title: 000251662
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154842
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H17NO
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: -558.563218031 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1552 0.3856 -0.7548 0.8617

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.9865 -77.0924 -77.9686 -4.2681 -0.4299 -0.8729

JOB |

Energies

Energy Value Units
SCF Done: -558.563257196 Eh
Zero-point correction 0.259299 Eh
Thermal correction to Energy 0.272066 Eh
Thermal correction to Enthalpy 0.273010 Eh
Thermal correction to Gibbs Free Energy 0.218826 Eh
Sum of electronic and zero-point Energies -558.303959 Eh
Sum of electronic and thermal Energies -558.291192 Eh
Sum of electronic and thermal Enthalpies -558.290247 Eh
Sum of electronic and thermal Free Energies -558.344431 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0983 -0.6095 0.6009 0.8616

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.6769 -77.0169 -78.2731 3.5335 2.0413 -0.4418

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