GENERAL INFO

Title: 000021138
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14539
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: -826.390531273 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4525 -1.0678 -0.8937 3.7227

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.7658 -114.9894 -110.5762 -2.1974 -3.6097 -8.7035

JOB |

Energies

Energy Value Units
SCF Done: -826.390464014 Eh
Zero-point correction 0.335383 Eh
Thermal correction to Energy 0.353559 Eh
Thermal correction to Enthalpy 0.354503 Eh
Thermal correction to Gibbs Free Energy 0.288167 Eh
Sum of electronic and zero-point Energies -826.055081 Eh
Sum of electronic and thermal Energies -826.036905 Eh
Sum of electronic and thermal Enthalpies -826.035961 Eh
Sum of electronic and thermal Free Energies -826.102297 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5822 0.9256 0.4091 3.7224

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.4254 -116.7832 -107.4639 5.4864 5.1787 -7.0844

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