GENERAL INFO

Title: 000060724
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45364
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 23 N 1 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: -826.682363220 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7049 0.9473 3.2812 6.6490

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.0192 -104.3476 -113.0863 2.0925 16.3441 -2.4783

JOB |

Energies

Energy Value Units
SCF Done: -826.682389934 Eh
Zero-point correction 0.351523 Eh
Thermal correction to Energy 0.370548 Eh
Thermal correction to Enthalpy 0.371492 Eh
Thermal correction to Gibbs Free Energy 0.302661 Eh
Sum of electronic and zero-point Energies -826.330867 Eh
Sum of electronic and thermal Energies -826.311842 Eh
Sum of electronic and thermal Enthalpies -826.310898 Eh
Sum of electronic and thermal Free Energies -826.379729 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6800 -1.1228 -3.2701 6.6495

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.9402 -104.4330 -112.5414 -3.7160 -15.7931 -3.0545

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