GENERAL INFO

Title: 000210632
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127025
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C24H31NO3
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: -1211.94952940 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5024 0.3384 -0.1761 2.5313

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.6568 -162.9125 -160.4650 1.9932 -5.8387 -1.9689

JOB |

Energies

Energy Value Units
SCF Done: -1211.94956465 Eh
Zero-point correction 0.497558 Eh
Thermal correction to Energy 0.525505 Eh
Thermal correction to Enthalpy 0.526449 Eh
Thermal correction to Gibbs Free Energy 0.433973 Eh
Sum of electronic and zero-point Energies -1211.452007 Eh
Sum of electronic and thermal Energies -1211.424060 Eh
Sum of electronic and thermal Enthalpies -1211.423115 Eh
Sum of electronic and thermal Free Energies -1211.515592 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4205 -0.6001 -0.4444 2.5331

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.4367 -161.0683 -163.9247 -6.0619 0.3461 0.1785

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