GENERAL INFO

Title: 000129104
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67362
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 18 N 2 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: 2 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -613.257610821 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4542 -0.4736 -1.3560 1.5064

Quadrupole moment

XX YY ZZ XY XZ YZ
1.5204 -57.8691 -62.0900 0.0085 2.4829 -6.1732

JOB |

Energies

Energy Value Units
SCF Done: -613.257600438 Eh
Zero-point correction 0.279036 Eh
Thermal correction to Energy 0.292308 Eh
Thermal correction to Enthalpy 0.293252 Eh
Thermal correction to Gibbs Free Energy 0.239120 Eh
Sum of electronic and zero-point Energies -612.978564 Eh
Sum of electronic and thermal Energies -612.965293 Eh
Sum of electronic and thermal Enthalpies -612.964349 Eh
Sum of electronic and thermal Free Energies -613.018481 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4247 0.8166 1.9410 2.1482

Quadrupole moment

XX YY ZZ XY XZ YZ
1.1007 -54.2318 -65.0632 -3.9214 -4.0630 -3.1738

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