GENERAL INFO

Title: 000053963
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35033
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 22 N 2 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: -768.499392719 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2317 1.6499 3.7215 4.0774

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.5220 -99.6248 -115.7471 -0.7070 2.2982 2.5877

JOB |

Energies

Energy Value Units
SCF Done: -768.499381431 Eh
Zero-point correction 0.342952 Eh
Thermal correction to Energy 0.360942 Eh
Thermal correction to Enthalpy 0.361886 Eh
Thermal correction to Gibbs Free Energy 0.295344 Eh
Sum of electronic and zero-point Energies -768.156429 Eh
Sum of electronic and thermal Energies -768.138439 Eh
Sum of electronic and thermal Enthalpies -768.137495 Eh
Sum of electronic and thermal Free Energies -768.204037 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2038 2.2081 -3.4221 4.0778

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.5067 -99.0767 -116.2777 0.6249 1.6945 -0.1983

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