GENERAL INFO

Title: 000197155
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117176
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 21 N 1 O 1
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: -713.187812024 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8867 -1.2579 0.4782 1.6116

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.8579 -99.0212 -103.5673 6.7659 1.9943 0.6055

JOB |

Energies

Energy Value Units
SCF Done: -713.187809873 Eh
Zero-point correction 0.327251 Eh
Thermal correction to Energy 0.343214 Eh
Thermal correction to Enthalpy 0.344158 Eh
Thermal correction to Gibbs Free Energy 0.285821 Eh
Sum of electronic and zero-point Energies -712.860559 Eh
Sum of electronic and thermal Energies -712.844596 Eh
Sum of electronic and thermal Enthalpies -712.843652 Eh
Sum of electronic and thermal Free Energies -712.901989 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8863 -1.2005 -0.6073 1.6111

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.2199 -99.8065 -103.6340 -6.6943 -0.7353 1.1331

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