GENERAL INFO

Title: 000163059
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101076
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 24 N 3 O 1
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1128.62509101 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5353 -1.5194 -0.6608 3.9043

Quadrupole moment

XX YY ZZ XY XZ YZ
-8.1163 -124.5470 -157.3354 19.8078 -4.2896 -1.3529

JOB |

Energies

Energy Value Units
SCF Done: -1128.62501963 Eh
Zero-point correction 0.417972 Eh
Thermal correction to Energy 0.442271 Eh
Thermal correction to Enthalpy 0.443215 Eh
Thermal correction to Gibbs Free Energy 0.363053 Eh
Sum of electronic and zero-point Energies -1128.207048 Eh
Sum of electronic and thermal Energies -1128.182748 Eh
Sum of electronic and thermal Enthalpies -1128.181804 Eh
Sum of electronic and thermal Free Energies -1128.261967 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9795 1.0869 0.5385 3.2170

Quadrupole moment

XX YY ZZ XY XZ YZ
-7.9830 -125.5923 -157.4445 -16.6187 3.6007 -0.0800

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