GENERAL INFO

Title: 000039355
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26345
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 17 N 1 O 1
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: -558.581477080 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7175 -1.0433 -0.1144 1.2714

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.9823 -72.2052 -80.9505 -6.9820 -0.2891 0.5945

JOB |

Energies

Energy Value Units
SCF Done: -558.581472847 Eh
Zero-point correction 0.255201 Eh
Thermal correction to Energy 0.269968 Eh
Thermal correction to Enthalpy 0.270912 Eh
Thermal correction to Gibbs Free Energy 0.213872 Eh
Sum of electronic and zero-point Energies -558.326272 Eh
Sum of electronic and thermal Energies -558.311505 Eh
Sum of electronic and thermal Enthalpies -558.310561 Eh
Sum of electronic and thermal Free Energies -558.367601 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7208 1.0427 0.0981 1.2714

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.0939 -72.1780 -80.9476 7.0230 0.4162 0.6688

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