GENERAL INFO

Title: 000021663
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14248
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 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: -1134.64490694 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4168 -0.1616 0.8005 0.9169

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.1470 -148.9462 -148.7067 -6.0123 -6.8206 3.9202

JOB |

Energies

Energy Value Units
SCF Done: -1134.64483179 Eh
Zero-point correction 0.461124 Eh
Thermal correction to Energy 0.487712 Eh
Thermal correction to Enthalpy 0.488656 Eh
Thermal correction to Gibbs Free Energy 0.401033 Eh
Sum of electronic and zero-point Energies -1134.183708 Eh
Sum of electronic and thermal Energies -1134.157120 Eh
Sum of electronic and thermal Enthalpies -1134.156175 Eh
Sum of electronic and thermal Free Energies -1134.243799 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3861 0.4716 0.6849 0.9168

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.2563 -151.4597 -146.4580 -3.3603 8.5660 -3.0753

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