GENERAL INFO

Title: 000053042
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33573
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: -558.624014022 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3477 2.9659 -0.6395 4.5180

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.9576 -76.9191 -78.2258 -11.0140 3.1839 0.1562

JOB |

Energies

Energy Value Units
SCF Done: -558.623543977 Eh
Zero-point correction 0.264499 Eh
Thermal correction to Energy 0.275089 Eh
Thermal correction to Enthalpy 0.276033 Eh
Thermal correction to Gibbs Free Energy 0.227060 Eh
Sum of electronic and zero-point Energies -558.359045 Eh
Sum of electronic and thermal Energies -558.348455 Eh
Sum of electronic and thermal Enthalpies -558.347511 Eh
Sum of electronic and thermal Free Energies -558.396484 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3808 -2.9969 0.0576 4.5182

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.3495 -76.8145 -78.0607 -11.3069 -0.4779 0.1368

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