GENERAL INFO

Title: 000298710
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187330
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H31NO
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: -1023.61521248 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8560 0.0580 -0.1321 1.8616

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.2329 -146.0818 -156.1953 5.1785 0.3412 -0.2278

JOB |

Energies

Energy Value Units
SCF Done: -1023.61517218 Eh
Zero-point correction 0.479840 Eh
Thermal correction to Energy 0.506246 Eh
Thermal correction to Enthalpy 0.507190 Eh
Thermal correction to Gibbs Free Energy 0.417336 Eh
Sum of electronic and zero-point Energies -1023.135332 Eh
Sum of electronic and thermal Energies -1023.108926 Eh
Sum of electronic and thermal Enthalpies -1023.107982 Eh
Sum of electronic and thermal Free Energies -1023.197836 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8562 0.0336 0.1411 1.8618

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.5142 -147.1806 -155.1541 -4.8035 -1.1284 3.0448

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