GENERAL INFO

Title: 000028447
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23078
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 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: -730.439978041 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3897 -3.2050 -3.0197 4.4207

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.8883 -100.7040 -106.3584 -4.5744 -2.6153 0.9864

JOB |

Energies

Energy Value Units
SCF Done: -730.439985780 Eh
Zero-point correction 0.333684 Eh
Thermal correction to Energy 0.352316 Eh
Thermal correction to Enthalpy 0.353260 Eh
Thermal correction to Gibbs Free Energy 0.284762 Eh
Sum of electronic and zero-point Energies -730.106302 Eh
Sum of electronic and thermal Energies -730.087670 Eh
Sum of electronic and thermal Enthalpies -730.086725 Eh
Sum of electronic and thermal Free Energies -730.155224 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2849 4.0017 1.8565 4.4206

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.5350 -101.0532 -106.3109 4.2609 0.6939 -0.8751

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