GENERAL INFO

Title: 000121651
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92389
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 21 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: -826.417375344 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2913 -0.2019 -1.1737 1.7566

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.2453 -109.9825 -113.6365 -3.0221 -8.5680 -1.0841

JOB |

Energies

Energy Value Units
SCF Done: -826.417421835 Eh
Zero-point correction 0.337652 Eh
Thermal correction to Energy 0.354422 Eh
Thermal correction to Enthalpy 0.355366 Eh
Thermal correction to Gibbs Free Energy 0.294086 Eh
Sum of electronic and zero-point Energies -826.079770 Eh
Sum of electronic and thermal Energies -826.063000 Eh
Sum of electronic and thermal Enthalpies -826.062056 Eh
Sum of electronic and thermal Free Energies -826.123336 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2621 -0.2928 1.1868 1.7570

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.6221 -110.4163 -113.7246 2.5075 -8.3026 1.7948

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