GENERAL INFO

Title: 000105646
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86689
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 27 N 1 O 3
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: -981.241443266 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0840 1.0799 -1.6666 3.6681

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.9770 -122.7166 -136.6239 -1.1856 -5.1372 5.7137

JOB |

Energies

Energy Value Units
SCF Done: -981.241449408 Eh
Zero-point correction 0.413816 Eh
Thermal correction to Energy 0.438778 Eh
Thermal correction to Enthalpy 0.439722 Eh
Thermal correction to Gibbs Free Energy 0.356768 Eh
Sum of electronic and zero-point Energies -980.827634 Eh
Sum of electronic and thermal Energies -980.802672 Eh
Sum of electronic and thermal Enthalpies -980.801728 Eh
Sum of electronic and thermal Free Energies -980.884681 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1322 0.9942 1.6296 3.6681

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.7301 -122.5898 -136.8224 0.6303 -6.3135 -5.4714

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