GENERAL INFO

Title: 000043857
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29095
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: -766.267527562 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6277 -1.7017 -1.7091 2.4921

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.1701 -90.3839 -105.9570 4.7443 4.4424 0.8806

JOB |

Energies

Energy Value Units
SCF Done: -766.267559324 Eh
Zero-point correction 0.308814 Eh
Thermal correction to Energy 0.328341 Eh
Thermal correction to Enthalpy 0.329285 Eh
Thermal correction to Gibbs Free Energy 0.258757 Eh
Sum of electronic and zero-point Energies -765.958745 Eh
Sum of electronic and thermal Energies -765.939218 Eh
Sum of electronic and thermal Enthalpies -765.938274 Eh
Sum of electronic and thermal Free Energies -766.008802 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2463 -1.9900 1.4802 2.4923

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.3400 -89.6443 -104.9297 -4.4595 4.5448 0.6356

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