GENERAL INFO

Title: 000096785
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64024
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 25 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: -786.869421903 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2056 1.0212 -4.0449 4.7189

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.5086 -104.1372 -113.6976 -0.1819 -0.1837 3.2119

JOB |

Energies

Energy Value Units
SCF Done: -786.869390305 Eh
Zero-point correction 0.370168 Eh
Thermal correction to Energy 0.391976 Eh
Thermal correction to Enthalpy 0.392920 Eh
Thermal correction to Gibbs Free Energy 0.316216 Eh
Sum of electronic and zero-point Energies -786.499222 Eh
Sum of electronic and thermal Energies -786.477414 Eh
Sum of electronic and thermal Enthalpies -786.476470 Eh
Sum of electronic and thermal Free Energies -786.553175 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4848 1.2278 3.8190 4.7188

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.1817 -104.8963 -113.0971 -0.2584 1.0295 -4.0471

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