GENERAL INFO

Title: 000049670
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33259
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 27 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: -1171.50571818 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2961 3.5974 0.4237 4.2887

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.1633 -170.1281 -162.9389 -4.4039 -2.6529 -3.0138

JOB |

Energies

Energy Value Units
SCF Done: -1171.50571995 Eh
Zero-point correction 0.446166 Eh
Thermal correction to Energy 0.472906 Eh
Thermal correction to Enthalpy 0.473851 Eh
Thermal correction to Gibbs Free Energy 0.388710 Eh
Sum of electronic and zero-point Energies -1171.059554 Eh
Sum of electronic and thermal Energies -1171.032814 Eh
Sum of electronic and thermal Enthalpies -1171.031869 Eh
Sum of electronic and thermal Free Energies -1171.117010 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0002 2.9140 -0.9458 4.2881

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.3477 -165.5815 -164.0736 14.7340 -1.3748 4.2717

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