GENERAL INFO

Title: 000017661
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11700
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 31 N 1 O 3
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: -1173.88121324 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1645 0.9007 -0.2636 0.9528

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.4030 -157.9300 -155.8954 0.7289 -0.5734 -3.7751

JOB |

Energies

Energy Value Units
SCF Done: -1173.88123748 Eh
Zero-point correction 0.488614 Eh
Thermal correction to Energy 0.517476 Eh
Thermal correction to Enthalpy 0.518420 Eh
Thermal correction to Gibbs Free Energy 0.424632 Eh
Sum of electronic and zero-point Energies -1173.392623 Eh
Sum of electronic and thermal Energies -1173.363762 Eh
Sum of electronic and thermal Enthalpies -1173.362817 Eh
Sum of electronic and thermal Free Energies -1173.456605 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2851 0.4905 -0.7667 0.9538

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.2480 -160.7243 -153.0027 -0.2055 -0.9431 0.4594

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