GENERAL INFO

Title: 000209562
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122859
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 23 N 3 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: -898.913627352 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4240 -1.8519 -5.1382 5.6443

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.2899 -122.9551 -116.1419 -5.1107 11.7441 0.8116

JOB |

Energies

Energy Value Units
SCF Done: -898.913548029 Eh
Zero-point correction 0.363145 Eh
Thermal correction to Energy 0.383007 Eh
Thermal correction to Enthalpy 0.383951 Eh
Thermal correction to Gibbs Free Energy 0.313589 Eh
Sum of electronic and zero-point Energies -898.550403 Eh
Sum of electronic and thermal Energies -898.530541 Eh
Sum of electronic and thermal Enthalpies -898.529597 Eh
Sum of electronic and thermal Free Energies -898.599959 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1914 4.4870 -3.2103 5.6444

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.3878 -118.3797 -122.0161 -13.3129 -0.5900 -2.7639

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