GENERAL INFO

Title: 000018268
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15747
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: -1134.62938169 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3184 -0.6789 0.2114 1.4980

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.0529 -155.1796 -148.9448 2.4684 -3.7483 4.0346

JOB |

Energies

Energy Value Units
SCF Done: -1134.62927109 Eh
Zero-point correction 0.459783 Eh
Thermal correction to Energy 0.486714 Eh
Thermal correction to Enthalpy 0.487658 Eh
Thermal correction to Gibbs Free Energy 0.399621 Eh
Sum of electronic and zero-point Energies -1134.169488 Eh
Sum of electronic and thermal Energies -1134.142557 Eh
Sum of electronic and thermal Enthalpies -1134.141613 Eh
Sum of electronic and thermal Free Energies -1134.229650 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3599 0.5945 0.2001 1.4976

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.5751 -155.8123 -148.2973 1.3516 3.4566 -3.8283

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