GENERAL INFO

Title: 000084837
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54632
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 19 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: -596.899721639 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5051 -0.1607 -0.7624 1.6948

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.2409 -81.1152 -85.3401 -5.5151 0.4965 6.7538

JOB |

Energies

Energy Value Units
SCF Done: -596.899704045 Eh
Zero-point correction 0.277050 Eh
Thermal correction to Energy 0.293377 Eh
Thermal correction to Enthalpy 0.294321 Eh
Thermal correction to Gibbs Free Energy 0.230147 Eh
Sum of electronic and zero-point Energies -596.622654 Eh
Sum of electronic and thermal Energies -596.606327 Eh
Sum of electronic and thermal Enthalpies -596.605383 Eh
Sum of electronic and thermal Free Energies -596.669557 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5310 -0.2175 0.6927 1.6945

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.6118 -86.0241 -81.9121 5.1676 1.1746 6.6987

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