GENERAL INFO

Title: 000129131
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67348
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 19 N 1 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: -749.127418884 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0148 4.6065 -1.3298 6.9381

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.8436 -100.1806 -103.6546 -10.5089 2.1829 1.6025

JOB |

Energies

Energy Value Units
SCF Done: -749.127418144 Eh
Zero-point correction 0.300192 Eh
Thermal correction to Energy 0.318129 Eh
Thermal correction to Enthalpy 0.319073 Eh
Thermal correction to Gibbs Free Energy 0.256704 Eh
Sum of electronic and zero-point Energies -748.827226 Eh
Sum of electronic and thermal Energies -748.809289 Eh
Sum of electronic and thermal Enthalpies -748.808345 Eh
Sum of electronic and thermal Free Energies -748.870715 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7695 4.8891 -1.2195 6.9382

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.9246 -101.9060 -103.4897 -10.7520 2.0763 1.4430

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