GENERAL INFO

Title: 000121216
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92622
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 21 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: -746.485453704 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4786 -1.2134 1.5846 2.0524

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.5705 -90.8229 -109.0104 4.6046 -0.5735 0.4323

JOB |

Energies

Energy Value Units
SCF Done: -746.485449874 Eh
Zero-point correction 0.325450 Eh
Thermal correction to Energy 0.343693 Eh
Thermal correction to Enthalpy 0.344637 Eh
Thermal correction to Gibbs Free Energy 0.277302 Eh
Sum of electronic and zero-point Energies -746.160000 Eh
Sum of electronic and thermal Energies -746.141757 Eh
Sum of electronic and thermal Enthalpies -746.140813 Eh
Sum of electronic and thermal Free Energies -746.208148 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3611 -1.5357 1.3136 2.0529

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.5294 -92.0932 -108.5285 4.3421 0.7374 3.7808

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