GENERAL INFO

Title: 000025725
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17436
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 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: -784.481754015 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6130 -1.3780 3.7594 4.7812

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.0978 -101.4787 -110.8225 2.0515 0.5670 -7.8834

JOB |

Energies

Energy Value Units
SCF Done: -784.481745175 Eh
Zero-point correction 0.333412 Eh
Thermal correction to Energy 0.350624 Eh
Thermal correction to Enthalpy 0.351568 Eh
Thermal correction to Gibbs Free Energy 0.286162 Eh
Sum of electronic and zero-point Energies -784.148333 Eh
Sum of electronic and thermal Energies -784.131121 Eh
Sum of electronic and thermal Enthalpies -784.130177 Eh
Sum of electronic and thermal Free Energies -784.195584 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5816 -2.0619 -3.4563 4.7814

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.0047 -99.1359 -113.4269 -2.7215 0.1022 5.7584

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