GENERAL INFO

Title: 000153076
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98411
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 28 N 2 O 2
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: -1151.69237400 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2620 -0.3445 1.8273 3.7548

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.6193 -159.7623 -161.7816 3.6811 12.4836 2.9752

JOB |

Energies

Energy Value Units
SCF Done: -1151.69213407 Eh
Zero-point correction 0.459496 Eh
Thermal correction to Energy 0.484882 Eh
Thermal correction to Enthalpy 0.485826 Eh
Thermal correction to Gibbs Free Energy 0.402148 Eh
Sum of electronic and zero-point Energies -1151.232638 Eh
Sum of electronic and thermal Energies -1151.207252 Eh
Sum of electronic and thermal Enthalpies -1151.206308 Eh
Sum of electronic and thermal Free Energies -1151.289986 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2489 1.6788 -0.8499 3.7545

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.3772 -164.2263 -155.5566 4.2551 -13.1955 2.0499

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