GENERAL INFO

Title: 000050041
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33090
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 20 N 2 O 3
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: -841.467016005 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5030 -1.1589 -0.7468 1.4676

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.9210 -103.0671 -111.3544 -12.7966 -4.7102 -1.6782

JOB |

Energies

Energy Value Units
SCF Done: -841.466972787 Eh
Zero-point correction 0.315312 Eh
Thermal correction to Energy 0.335217 Eh
Thermal correction to Enthalpy 0.336161 Eh
Thermal correction to Gibbs Free Energy 0.263056 Eh
Sum of electronic and zero-point Energies -841.151660 Eh
Sum of electronic and thermal Energies -841.131756 Eh
Sum of electronic and thermal Enthalpies -841.130812 Eh
Sum of electronic and thermal Free Energies -841.203917 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5320 1.0835 0.8345 1.4675

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.6205 -102.9204 -111.7170 12.0275 4.9756 -1.1367

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