GENERAL INFO

Title: 000117433
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89544
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: -713.200722155 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1641 1.8159 -0.5486 1.9040

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.7440 -98.5232 -103.7214 5.8604 -0.3456 -1.1420

JOB |

Energies

Energy Value Units
SCF Done: -713.200722964 Eh
Zero-point correction 0.327500 Eh
Thermal correction to Energy 0.343264 Eh
Thermal correction to Enthalpy 0.344208 Eh
Thermal correction to Gibbs Free Energy 0.286615 Eh
Sum of electronic and zero-point Energies -712.873223 Eh
Sum of electronic and thermal Energies -712.857459 Eh
Sum of electronic and thermal Enthalpies -712.856515 Eh
Sum of electronic and thermal Free Energies -712.914108 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0765 -1.8100 0.5857 1.9039

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.2955 -97.9325 -103.6677 -5.9747 0.4537 -1.2976

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