GENERAL INFO

Title: 000059466
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37702
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 25 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: -1170.30577290 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1039 -3.3927 -1.2945 4.7771

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.7887 -153.3477 -161.0357 4.5151 6.0949 5.3493

JOB |

Energies

Energy Value Units
SCF Done: -1170.30582093 Eh
Zero-point correction 0.424184 Eh
Thermal correction to Energy 0.450233 Eh
Thermal correction to Enthalpy 0.451177 Eh
Thermal correction to Gibbs Free Energy 0.361758 Eh
Sum of electronic and zero-point Energies -1169.881636 Eh
Sum of electronic and thermal Energies -1169.855588 Eh
Sum of electronic and thermal Enthalpies -1169.854644 Eh
Sum of electronic and thermal Free Energies -1169.944063 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0182 3.6788 -0.4199 4.7770

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.8874 -150.8708 -163.1654 5.9422 -4.5408 -2.7343

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