GENERAL INFO

Title: 000001423
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/924
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 37 N 1 O 2
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: -950.142492740 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2596 0.6757 0.3408 0.8000

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.2533 -143.6416 -142.6266 -5.3446 -7.4445 -6.0220

JOB |

Energies

Energy Value Units
SCF Done: -950.142435648 Eh
Zero-point correction 0.529779 Eh
Thermal correction to Energy 0.556604 Eh
Thermal correction to Enthalpy 0.557548 Eh
Thermal correction to Gibbs Free Energy 0.465446 Eh
Sum of electronic and zero-point Energies -949.612657 Eh
Sum of electronic and thermal Energies -949.585832 Eh
Sum of electronic and thermal Enthalpies -949.584888 Eh
Sum of electronic and thermal Free Energies -949.676990 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2632 0.6594 -0.3687 0.8000

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.1210 -143.1142 -143.1806 5.0359 -7.6560 6.0632

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