GENERAL INFO

Title: 000188568
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117698
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 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: -860.858255629 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8603 -6.3518 1.6014 6.8096

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.4537 -132.6330 -123.8707 -8.5413 0.9766 -4.4320

JOB |

Energies

Energy Value Units
SCF Done: -860.858241284 Eh
Zero-point correction 0.359183 Eh
Thermal correction to Energy 0.378556 Eh
Thermal correction to Enthalpy 0.379500 Eh
Thermal correction to Gibbs Free Energy 0.310250 Eh
Sum of electronic and zero-point Energies -860.499058 Eh
Sum of electronic and thermal Energies -860.479685 Eh
Sum of electronic and thermal Enthalpies -860.478741 Eh
Sum of electronic and thermal Free Energies -860.547991 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1931 -6.4691 -1.7591 6.8094

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.1561 -135.3605 -123.7753 5.7549 1.5736 3.7329

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