GENERAL INFO

Title: 000029730
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22300
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 29 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: -1022.41601358 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2744 0.7917 1.4211 2.0665

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.7435 -142.8357 -146.2748 2.0259 -1.2447 1.1805

JOB |

Energies

Energy Value Units
SCF Done: -1022.41604768 Eh
Zero-point correction 0.465299 Eh
Thermal correction to Energy 0.486875 Eh
Thermal correction to Enthalpy 0.487819 Eh
Thermal correction to Gibbs Free Energy 0.414931 Eh
Sum of electronic and zero-point Energies -1021.950749 Eh
Sum of electronic and thermal Energies -1021.929173 Eh
Sum of electronic and thermal Enthalpies -1021.928228 Eh
Sum of electronic and thermal Free Energies -1022.001116 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3010 0.6753 -1.4573 2.0670

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.5340 -142.7189 -146.1714 -1.9076 -1.4690 -1.2591

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