GENERAL INFO

Title: 000025986
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17338
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 28 N 2 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: -1076.48707468 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9340 1.0486 -4.2827 4.5071

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.2797 -147.2093 -162.9785 -6.6244 3.5814 0.9849

JOB |

Energies

Energy Value Units
SCF Done: -1076.48707489 Eh
Zero-point correction 0.454602 Eh
Thermal correction to Energy 0.479402 Eh
Thermal correction to Enthalpy 0.480347 Eh
Thermal correction to Gibbs Free Energy 0.397530 Eh
Sum of electronic and zero-point Energies -1076.032473 Eh
Sum of electronic and thermal Energies -1076.007673 Eh
Sum of electronic and thermal Enthalpies -1076.006728 Eh
Sum of electronic and thermal Free Energies -1076.089545 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1669 0.4337 -4.3317 4.5071

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.7707 -152.0716 -160.4817 -2.5091 -8.4014 2.0853

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