GENERAL INFO

Title: 000106066
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86527
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 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: -897.705056819 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4304 -8.4305 1.0780 8.5100

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.8511 -145.9942 -115.6442 -1.1607 -8.9637 -6.7715

JOB |

Energies

Energy Value Units
SCF Done: -897.705112256 Eh
Zero-point correction 0.337790 Eh
Thermal correction to Energy 0.359800 Eh
Thermal correction to Enthalpy 0.360744 Eh
Thermal correction to Gibbs Free Energy 0.284593 Eh
Sum of electronic and zero-point Energies -897.367322 Eh
Sum of electronic and thermal Energies -897.345312 Eh
Sum of electronic and thermal Enthalpies -897.344368 Eh
Sum of electronic and thermal Free Energies -897.420519 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0914 -7.4561 0.3043 8.5103

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.1317 -126.4212 -121.2696 -22.3374 2.7489 10.9770

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