GENERAL INFO

Title: 000199301
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118929
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: -1021.19681495 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0187 1.4037 -0.2005 1.7459

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.8667 -142.9280 -146.7895 9.9412 -4.2842 -5.8486

JOB |

Energies

Energy Value Units
SCF Done: -1021.19680971 Eh
Zero-point correction 0.441087 Eh
Thermal correction to Energy 0.463958 Eh
Thermal correction to Enthalpy 0.464903 Eh
Thermal correction to Gibbs Free Energy 0.388392 Eh
Sum of electronic and zero-point Energies -1020.755722 Eh
Sum of electronic and thermal Energies -1020.732851 Eh
Sum of electronic and thermal Enthalpies -1020.731907 Eh
Sum of electronic and thermal Free Energies -1020.808418 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8993 1.4917 -0.1271 1.7465

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.7276 -140.9478 -147.3901 10.4766 -3.3310 -5.9574

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