GENERAL INFO

Title: 000162109
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100352
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 19 N 3 O 1
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: -669.120151528 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3450 2.3992 1.5989 3.7164

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.3738 -81.6261 -89.6414 -1.0824 5.1069 5.3639

JOB |

Energies

Energy Value Units
SCF Done: -669.120139779 Eh
Zero-point correction 0.290868 Eh
Thermal correction to Energy 0.306816 Eh
Thermal correction to Enthalpy 0.307760 Eh
Thermal correction to Gibbs Free Energy 0.245945 Eh
Sum of electronic and zero-point Energies -668.829271 Eh
Sum of electronic and thermal Energies -668.813324 Eh
Sum of electronic and thermal Enthalpies -668.812379 Eh
Sum of electronic and thermal Free Energies -668.874195 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2743 2.9239 -0.2970 3.7162

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.1085 -79.2004 -92.3091 -1.1323 4.9619 0.4107

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