GENERAL INFO

Title: 000003169
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2113
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: -766.287099898 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0278 -2.2018 -2.3923 3.2514

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.1925 -101.2349 -103.3414 9.5609 14.5996 -7.0797

JOB |

Energies

Energy Value Units
SCF Done: -766.287118096 Eh
Zero-point correction 0.314389 Eh
Thermal correction to Energy 0.331200 Eh
Thermal correction to Enthalpy 0.332144 Eh
Thermal correction to Gibbs Free Energy 0.268186 Eh
Sum of electronic and zero-point Energies -765.972729 Eh
Sum of electronic and thermal Energies -765.955919 Eh
Sum of electronic and thermal Enthalpies -765.954974 Eh
Sum of electronic and thermal Free Energies -766.018932 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1012 -1.9707 -2.5837 3.2511

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.9389 -99.7379 -103.8362 7.6303 14.5693 -6.3509

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