GENERAL INFO

Title: 000056762
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36285
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 29 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: -1020.49785017 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4419 3.3216 -1.8785 4.0793

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.0159 -141.1316 -140.5080 1.1296 8.5440 2.2027

JOB |

Energies

Energy Value Units
SCF Done: -1020.49780746 Eh
Zero-point correction 0.445110 Eh
Thermal correction to Energy 0.470089 Eh
Thermal correction to Enthalpy 0.471034 Eh
Thermal correction to Gibbs Free Energy 0.387503 Eh
Sum of electronic and zero-point Energies -1020.052697 Eh
Sum of electronic and thermal Energies -1020.027718 Eh
Sum of electronic and thermal Enthalpies -1020.026774 Eh
Sum of electronic and thermal Free Energies -1020.110304 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5498 -3.4174 -1.5989 4.0789

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.7842 -142.0903 -141.9209 1.3168 -6.1573 -1.9488

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