GENERAL INFO

Title: 000108368
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109113
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: -1172.70578597 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3643 0.5248 -0.0498 2.4223

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.5541 -151.8475 -162.0515 -2.8033 -1.8419 4.1996

JOB |

Energies

Energy Value Units
SCF Done: -1172.70580196 Eh
Zero-point correction 0.468278 Eh
Thermal correction to Energy 0.495543 Eh
Thermal correction to Enthalpy 0.496487 Eh
Thermal correction to Gibbs Free Energy 0.405391 Eh
Sum of electronic and zero-point Energies -1172.237524 Eh
Sum of electronic and thermal Energies -1172.210259 Eh
Sum of electronic and thermal Enthalpies -1172.209315 Eh
Sum of electronic and thermal Free Energies -1172.300410 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3631 0.4731 0.2408 2.4220

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.0641 -152.2203 -162.0815 3.1265 -1.3894 -4.2437

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