GENERAL INFO

Title: 000005648
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2593
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 32 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -946.915421617 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-18.7489 0.7291 1.4700 18.8206

Quadrupole moment

XX YY ZZ XY XZ YZ
-19.3768 -115.8724 -124.4597 -7.2115 1.4524 2.8603

JOB |

Energies

Energy Value Units
SCF Done: -946.915259917 Eh
Zero-point correction 0.476521 Eh
Thermal correction to Energy 0.501181 Eh
Thermal correction to Enthalpy 0.502125 Eh
Thermal correction to Gibbs Free Energy 0.420085 Eh
Sum of electronic and zero-point Energies -946.438739 Eh
Sum of electronic and thermal Energies -946.414079 Eh
Sum of electronic and thermal Enthalpies -946.413135 Eh
Sum of electronic and thermal Free Energies -946.495175 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
18.1832 -0.1456 1.3705 18.2354

Quadrupole moment

XX YY ZZ XY XZ YZ
-23.6610 -115.8550 -124.7164 -3.8518 -2.4644 -2.2315

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