GENERAL INFO

Title: 000050903
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32707
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: -1172.69151151 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3318 -0.5423 0.0397 0.6370

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.3012 -156.4224 -153.0946 1.1165 -1.2393 -2.7881

JOB |

Energies

Energy Value Units
SCF Done: -1172.69149062 Eh
Zero-point correction 0.468443 Eh
Thermal correction to Energy 0.494598 Eh
Thermal correction to Enthalpy 0.495543 Eh
Thermal correction to Gibbs Free Energy 0.409459 Eh
Sum of electronic and zero-point Energies -1172.223048 Eh
Sum of electronic and thermal Energies -1172.196892 Eh
Sum of electronic and thermal Enthalpies -1172.195948 Eh
Sum of electronic and thermal Free Energies -1172.282031 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2496 -0.5859 0.0102 0.6369

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.6146 -155.2131 -153.6974 -1.1257 -0.5398 3.2957

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