GENERAL INFO

Title: 000115195
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93923
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 33 N 1 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: -948.703363602 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4893 -0.5861 -1.6124 3.0232

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.0822 -136.5204 -142.4104 1.5695 2.0547 -2.1995

JOB |

Energies

Energy Value Units
SCF Done: -948.703400520 Eh
Zero-point correction 0.495793 Eh
Thermal correction to Energy 0.519312 Eh
Thermal correction to Enthalpy 0.520256 Eh
Thermal correction to Gibbs Free Energy 0.441972 Eh
Sum of electronic and zero-point Energies -948.207608 Eh
Sum of electronic and thermal Energies -948.184089 Eh
Sum of electronic and thermal Enthalpies -948.183145 Eh
Sum of electronic and thermal Free Energies -948.261428 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4797 0.4160 1.6782 3.0230

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.7550 -136.1388 -142.9572 -1.3308 -2.1105 -1.5816

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