GENERAL INFO

Title: 000057455
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35935
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: -768.457888890 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3753 2.5995 2.0485 3.3308

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.9682 -109.0485 -107.0038 -5.6781 -1.0437 -1.9293

JOB |

Energies

Energy Value Units
SCF Done: -768.457858204 Eh
Zero-point correction 0.343095 Eh
Thermal correction to Energy 0.360771 Eh
Thermal correction to Enthalpy 0.361715 Eh
Thermal correction to Gibbs Free Energy 0.293588 Eh
Sum of electronic and zero-point Energies -768.114763 Eh
Sum of electronic and thermal Energies -768.097088 Eh
Sum of electronic and thermal Enthalpies -768.096143 Eh
Sum of electronic and thermal Free Energies -768.164271 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3644 -2.6494 1.9853 3.3307

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.1523 -109.1583 -106.8918 -6.2866 1.2777 1.9326

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