GENERAL INFO

Title: 000157312
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95078
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 17 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: -595.635141578 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0003 4.1423 -3.1460 5.2969

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.8749 -84.4929 -78.1236 7.7482 -3.1876 5.3290

JOB |

Energies

Energy Value Units
SCF Done: -595.635047863 Eh
Zero-point correction 0.254482 Eh
Thermal correction to Energy 0.269033 Eh
Thermal correction to Enthalpy 0.269977 Eh
Thermal correction to Gibbs Free Energy 0.212788 Eh
Sum of electronic and zero-point Energies -595.380566 Eh
Sum of electronic and thermal Energies -595.366015 Eh
Sum of electronic and thermal Enthalpies -595.365071 Eh
Sum of electronic and thermal Free Energies -595.422259 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0876 4.2822 2.9219 5.2969

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.3565 -85.1512 -77.9981 -8.4654 -3.1978 -5.3299

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