GENERAL INFO

Title: 000017935
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19240
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: -1172.69537040 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8250 -0.3484 -0.5987 1.0773

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.9576 -157.9994 -155.6449 -0.0451 -5.7322 -2.9150

JOB |

Energies

Energy Value Units
SCF Done: -1172.69525374 Eh
Zero-point correction 0.468961 Eh
Thermal correction to Energy 0.495642 Eh
Thermal correction to Enthalpy 0.496586 Eh
Thermal correction to Gibbs Free Energy 0.407922 Eh
Sum of electronic and zero-point Energies -1172.226293 Eh
Sum of electronic and thermal Energies -1172.199612 Eh
Sum of electronic and thermal Enthalpies -1172.198667 Eh
Sum of electronic and thermal Free Energies -1172.287332 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8288 0.2834 0.6275 1.0775

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.7126 -157.8183 -155.4071 -0.7732 5.6512 -3.3036

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