GENERAL INFO

Title: 000170832
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102038
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: -826.392555675 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7360 -1.3760 -1.4552 2.1337

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.1256 -113.3950 -111.2077 -6.5517 -2.0262 -9.0095

JOB |

Energies

Energy Value Units
SCF Done: -826.392500880 Eh
Zero-point correction 0.338217 Eh
Thermal correction to Energy 0.355872 Eh
Thermal correction to Enthalpy 0.356816 Eh
Thermal correction to Gibbs Free Energy 0.291904 Eh
Sum of electronic and zero-point Energies -826.054284 Eh
Sum of electronic and thermal Energies -826.036629 Eh
Sum of electronic and thermal Enthalpies -826.035684 Eh
Sum of electronic and thermal Free Energies -826.100597 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7200 -1.4741 -1.3645 2.1338

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.9521 -115.4285 -109.5232 -6.5432 -1.1419 -8.3051

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