GENERAL INFO

Title: 000050642
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32822
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 29 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: -1172.71998636 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8951 4.3180 -2.0917 4.8808

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.3154 -155.9673 -162.1281 11.4091 3.0162 -0.7634

JOB |

Energies

Energy Value Units
SCF Done: -1172.71998835 Eh
Zero-point correction 0.470948 Eh
Thermal correction to Energy 0.497126 Eh
Thermal correction to Enthalpy 0.498071 Eh
Thermal correction to Gibbs Free Energy 0.410651 Eh
Sum of electronic and zero-point Energies -1172.249041 Eh
Sum of electronic and thermal Energies -1172.222862 Eh
Sum of electronic and thermal Enthalpies -1172.221918 Eh
Sum of electronic and thermal Free Energies -1172.309338 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9581 4.3133 2.0733 4.8807

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.6442 -156.9974 -162.2292 -11.7618 2.7086 0.5043

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