GENERAL INFO

Title: 000004883
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4101
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: -880.718756532 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6655 0.4267 4.5129 5.2587

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.3927 -120.1205 -113.1021 -7.6161 19.0228 -3.4623

JOB |

Energies

Energy Value Units
SCF Done: -880.718763069 Eh
Zero-point correction 0.342695 Eh
Thermal correction to Energy 0.363987 Eh
Thermal correction to Enthalpy 0.364931 Eh
Thermal correction to Gibbs Free Energy 0.289735 Eh
Sum of electronic and zero-point Energies -880.376068 Eh
Sum of electronic and thermal Energies -880.354776 Eh
Sum of electronic and thermal Enthalpies -880.353832 Eh
Sum of electronic and thermal Free Energies -880.429028 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8784 0.4735 4.3757 5.2589

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.3526 -121.4783 -111.0581 -2.6136 20.8903 -1.6098

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