GENERAL INFO

Title: 000177461
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105060
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 18 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -558.953050636 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.2127 -1.1583 -0.6608 8.3202

Quadrupole moment

XX YY ZZ XY XZ YZ
-26.1187 -67.0465 -70.1389 2.3793 2.9017 -2.4349

JOB |

Energies

Energy Value Units
SCF Done: -558.953122584 Eh
Zero-point correction 0.272845 Eh
Thermal correction to Energy 0.286327 Eh
Thermal correction to Enthalpy 0.287271 Eh
Thermal correction to Gibbs Free Energy 0.233279 Eh
Sum of electronic and zero-point Energies -558.680278 Eh
Sum of electronic and thermal Energies -558.666796 Eh
Sum of electronic and thermal Enthalpies -558.665852 Eh
Sum of electronic and thermal Free Energies -558.719844 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.1012 -1.1162 -1.0595 7.2661

Quadrupole moment

XX YY ZZ XY XZ YZ
-29.7175 -66.4763 -70.5299 2.3521 3.7119 -1.8892

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