GENERAL INFO

Title: 000131754
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75039
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: -1022.41432664 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1243 0.9911 0.1837 2.3513

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.8421 -146.9752 -144.9061 -6.6516 -1.5451 -3.6353

JOB |

Energies

Energy Value Units
SCF Done: -1022.41436483 Eh
Zero-point correction 0.464980 Eh
Thermal correction to Energy 0.485444 Eh
Thermal correction to Enthalpy 0.486388 Eh
Thermal correction to Gibbs Free Energy 0.417309 Eh
Sum of electronic and zero-point Energies -1021.949385 Eh
Sum of electronic and thermal Energies -1021.928921 Eh
Sum of electronic and thermal Enthalpies -1021.927977 Eh
Sum of electronic and thermal Free Energies -1021.997056 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0771 1.0738 0.2568 2.3523

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.4441 -147.3223 -145.3267 -6.9561 -1.8445 -3.9124

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