GENERAL INFO

Title: 000217416
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/133756
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: -1098.73741972 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5244 -1.2989 -1.1203 3.0520

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.7238 -149.1814 -158.9830 -12.5738 4.2289 1.2388

JOB |

Energies

Energy Value Units
SCF Done: -1098.73745110 Eh
Zero-point correction 0.486429 Eh
Thermal correction to Energy 0.512493 Eh
Thermal correction to Enthalpy 0.513437 Eh
Thermal correction to Gibbs Free Energy 0.428709 Eh
Sum of electronic and zero-point Energies -1098.251022 Eh
Sum of electronic and thermal Energies -1098.224958 Eh
Sum of electronic and thermal Enthalpies -1098.224014 Eh
Sum of electronic and thermal Free Energies -1098.308742 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3296 1.9565 0.2579 3.0531

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.0803 -153.1075 -160.4815 10.6680 -7.9514 0.3392

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