GENERAL INFO

Title: 000215140
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127576
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H31NO2
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: -1098.76158948 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8790 -0.3847 -1.4614 1.7482

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.3010 -147.4437 -157.6625 -1.8275 1.1865 0.8133

JOB |

Energies

Energy Value Units
SCF Done: -1098.76148426 Eh
Zero-point correction 0.486405 Eh
Thermal correction to Energy 0.513007 Eh
Thermal correction to Enthalpy 0.513951 Eh
Thermal correction to Gibbs Free Energy 0.421730 Eh
Sum of electronic and zero-point Energies -1098.275079 Eh
Sum of electronic and thermal Energies -1098.248477 Eh
Sum of electronic and thermal Enthalpies -1098.247533 Eh
Sum of electronic and thermal Free Energies -1098.339754 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9435 1.1228 0.9511 1.7480

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.7679 -149.7679 -155.2214 0.5471 -2.7175 -4.4886

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