GENERAL INFO

Title: 000163142
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101135
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 27 N 1 O 1
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: -1021.22928999 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7084 1.4726 0.3023 1.6619

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.9046 -142.3290 -149.3460 1.8108 -1.8769 1.2532

JOB |

Energies

Energy Value Units
SCF Done: -1021.22941847 Eh
Zero-point correction 0.443984 Eh
Thermal correction to Energy 0.464839 Eh
Thermal correction to Enthalpy 0.465783 Eh
Thermal correction to Gibbs Free Energy 0.394606 Eh
Sum of electronic and zero-point Energies -1020.785435 Eh
Sum of electronic and thermal Energies -1020.764580 Eh
Sum of electronic and thermal Enthalpies -1020.763636 Eh
Sum of electronic and thermal Free Energies -1020.834813 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6953 -1.4212 0.5077 1.6616

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.1949 -142.8598 -148.7414 2.2953 1.8769 -2.0666

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