GENERAL INFO

Title: 000125600
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65904
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 21 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: -821.562633543 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5122 -3.4658 1.0337 4.4036

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.5572 -105.0495 -110.6935 0.9427 -5.2155 4.5356

JOB |

Energies

Energy Value Units
SCF Done: -821.562620248 Eh
Zero-point correction 0.327539 Eh
Thermal correction to Energy 0.347536 Eh
Thermal correction to Enthalpy 0.348480 Eh
Thermal correction to Gibbs Free Energy 0.275899 Eh
Sum of electronic and zero-point Energies -821.235081 Eh
Sum of electronic and thermal Energies -821.215085 Eh
Sum of electronic and thermal Enthalpies -821.214141 Eh
Sum of electronic and thermal Free Energies -821.286721 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4292 3.3245 1.5613 4.4035

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.9034 -104.1496 -111.8643 0.9848 5.8066 -3.5085

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