GENERAL INFO

Title: 000150935
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99620
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 21 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: -597.991159181 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1796 -1.2631 -0.0600 3.4219

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.7108 -83.7083 -79.2604 6.3111 0.4863 -0.1767

JOB |

Energies

Energy Value Units
SCF Done: -597.991166598 Eh
Zero-point correction 0.297563 Eh
Thermal correction to Energy 0.313939 Eh
Thermal correction to Enthalpy 0.314883 Eh
Thermal correction to Gibbs Free Energy 0.251482 Eh
Sum of electronic and zero-point Energies -597.693604 Eh
Sum of electronic and thermal Energies -597.677228 Eh
Sum of electronic and thermal Enthalpies -597.676284 Eh
Sum of electronic and thermal Free Energies -597.739684 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1787 1.2668 0.0045 3.4219

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.4834 -83.7082 -79.2512 -6.4800 -0.0291 0.0032

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