GENERAL INFO

Title: 000003152
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2129
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 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: -1210.74294125 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9999 2.7511 -3.4679 4.8574

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.3360 -163.5792 -170.7192 1.9199 -5.5892 5.2299

JOB |

Energies

Energy Value Units
SCF Done: -1210.74287451 Eh
Zero-point correction 0.475823 Eh
Thermal correction to Energy 0.502524 Eh
Thermal correction to Enthalpy 0.503468 Eh
Thermal correction to Gibbs Free Energy 0.415452 Eh
Sum of electronic and zero-point Energies -1210.267052 Eh
Sum of electronic and thermal Energies -1210.240351 Eh
Sum of electronic and thermal Enthalpies -1210.239406 Eh
Sum of electronic and thermal Free Energies -1210.327422 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0107 -4.3465 0.8092 4.8570

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.5856 -172.0061 -162.4862 -4.7208 2.8703 4.3661

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