GENERAL INFO

Title: 000141609
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73223
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -520.530074409 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7565 5.5723 0.5603 7.3477

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.1749 -85.9343 -74.4331 -7.1790 -1.2731 0.0444

JOB |

Energies

Energy Value Units
SCF Done: -520.530118320 Eh
Zero-point correction 0.251172 Eh
Thermal correction to Energy 0.264720 Eh
Thermal correction to Enthalpy 0.265665 Eh
Thermal correction to Gibbs Free Energy 0.211834 Eh
Sum of electronic and zero-point Energies -520.278946 Eh
Sum of electronic and thermal Energies -520.265398 Eh
Sum of electronic and thermal Enthalpies -520.264454 Eh
Sum of electronic and thermal Free Energies -520.318285 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5538 -5.7625 -0.2009 7.3474

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.9502 -87.1471 -74.4672 6.9276 0.6650 0.9763

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