GENERAL INFO

Title: 000044637
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28685
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 31 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1153.19711624 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4431 5.8098 -0.1389 7.9624

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.5827 -135.8190 -143.9847 7.3892 -6.9181 -3.8909

JOB |

Energies

Energy Value Units
SCF Done: -1153.19698362 Eh
Zero-point correction 0.497891 Eh
Thermal correction to Energy 0.523468 Eh
Thermal correction to Enthalpy 0.524413 Eh
Thermal correction to Gibbs Free Energy 0.443433 Eh
Sum of electronic and zero-point Energies -1152.699092 Eh
Sum of electronic and thermal Energies -1152.673515 Eh
Sum of electronic and thermal Enthalpies -1152.672571 Eh
Sum of electronic and thermal Free Energies -1152.753550 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0800 5.1556 0.4336 7.2508

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.2118 -135.5599 -144.8719 10.4109 -5.4629 -3.0714

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