GENERAL INFO

Title: 000004942
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4061
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: -1172.69843304 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3271 0.4321 -0.4064 1.4536

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.2793 -160.8916 -150.5775 -1.5447 -1.7107 1.0433

JOB |

Energies

Energy Value Units
SCF Done: -1172.69836154 Eh
Zero-point correction 0.468736 Eh
Thermal correction to Energy 0.494668 Eh
Thermal correction to Enthalpy 0.495612 Eh
Thermal correction to Gibbs Free Energy 0.409316 Eh
Sum of electronic and zero-point Energies -1172.229625 Eh
Sum of electronic and thermal Energies -1172.203694 Eh
Sum of electronic and thermal Enthalpies -1172.202750 Eh
Sum of electronic and thermal Free Energies -1172.289045 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2959 -0.6004 0.2690 1.4533

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.7369 -160.5017 -150.0964 3.3712 2.4246 1.2950

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