GENERAL INFO

Title: 000019818
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15285
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -520.838280938 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3711 -0.7230 1.1279 5.5357

Quadrupole moment

XX YY ZZ XY XZ YZ
-15.0683 -64.3669 -64.4255 3.0454 5.1725 -2.0312

JOB |

Energies

Energy Value Units
SCF Done: -520.838283378 Eh
Zero-point correction 0.262093 Eh
Thermal correction to Energy 0.277148 Eh
Thermal correction to Enthalpy 0.278092 Eh
Thermal correction to Gibbs Free Energy 0.219970 Eh
Sum of electronic and zero-point Energies -520.576191 Eh
Sum of electronic and thermal Energies -520.561136 Eh
Sum of electronic and thermal Enthalpies -520.560191 Eh
Sum of electronic and thermal Free Energies -520.618314 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4084 -0.4419 -0.9458 4.5303

Quadrupole moment

XX YY ZZ XY XZ YZ
-16.4273 -63.5272 -66.0117 -4.4512 0.6313 1.8622

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