GENERAL INFO

Title: 000056333
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36547
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 17 N 1 O 2
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: -633.728245837 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4643 3.1746 1.8877 3.9731

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.8997 -76.1514 -89.0136 -0.9528 -1.0148 -3.5085

JOB |

Energies

Energy Value Units
SCF Done: -633.728241645 Eh
Zero-point correction 0.261501 Eh
Thermal correction to Energy 0.276795 Eh
Thermal correction to Enthalpy 0.277739 Eh
Thermal correction to Gibbs Free Energy 0.219161 Eh
Sum of electronic and zero-point Energies -633.466740 Eh
Sum of electronic and thermal Energies -633.451447 Eh
Sum of electronic and thermal Enthalpies -633.450502 Eh
Sum of electronic and thermal Free Energies -633.509081 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4269 3.1311 1.9860 3.9729

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.2259 -76.1448 -89.1403 -0.6560 -1.2996 -3.2936

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