GENERAL INFO

Title: 000011115
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7451
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 20 N 2 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: -766.339108775 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8106 1.5073 -0.7941 2.4862

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.0265 -102.8303 -105.5695 -3.7266 4.2728 2.2011

JOB |

Energies

Energy Value Units
SCF Done: -766.339102122 Eh
Zero-point correction 0.311800 Eh
Thermal correction to Energy 0.330633 Eh
Thermal correction to Enthalpy 0.331577 Eh
Thermal correction to Gibbs Free Energy 0.262523 Eh
Sum of electronic and zero-point Energies -766.027302 Eh
Sum of electronic and thermal Energies -766.008469 Eh
Sum of electronic and thermal Enthalpies -766.007525 Eh
Sum of electronic and thermal Free Energies -766.076580 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7940 1.5291 -0.7900 2.4861

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.0568 -102.9171 -105.4559 -3.0217 3.7724 2.1592

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