GENERAL INFO

Title: 000215179
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127548
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: -1098.75606213 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2870 -2.2832 3.0958 4.4752

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.1420 -148.2842 -160.5192 -11.5858 11.4780 -4.9982

JOB |

Energies

Energy Value Units
SCF Done: -1098.75601738 Eh
Zero-point correction 0.489118 Eh
Thermal correction to Energy 0.513502 Eh
Thermal correction to Enthalpy 0.514447 Eh
Thermal correction to Gibbs Free Energy 0.433469 Eh
Sum of electronic and zero-point Energies -1098.266900 Eh
Sum of electronic and thermal Energies -1098.242515 Eh
Sum of electronic and thermal Enthalpies -1098.241571 Eh
Sum of electronic and thermal Free Energies -1098.322549 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2682 -0.7099 -3.7916 4.4750

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.7001 -154.3807 -153.4820 5.2575 14.8611 8.2779

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