GENERAL INFO

Title: 000057748
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35770
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 22 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: -880.733968576 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.2891 1.5253 1.7798 7.6567

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.6687 -116.8068 -115.3358 -6.3413 8.5890 2.0790

JOB |

Energies

Energy Value Units
SCF Done: -880.733968143 Eh
Zero-point correction 0.343593 Eh
Thermal correction to Energy 0.365302 Eh
Thermal correction to Enthalpy 0.366246 Eh
Thermal correction to Gibbs Free Energy 0.289044 Eh
Sum of electronic and zero-point Energies -880.390375 Eh
Sum of electronic and thermal Energies -880.368666 Eh
Sum of electronic and thermal Enthalpies -880.367722 Eh
Sum of electronic and thermal Free Energies -880.444924 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.2848 -1.5329 1.7910 7.6567

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.7302 -116.9304 -115.4401 -5.9672 -8.7140 -1.9914

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