GENERAL INFO

Title: 000241259
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147072
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H25NO2
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: -1019.04468637 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0943 1.0990 -0.7301 1.7141

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.9933 -136.8458 -147.7092 10.5050 -4.8085 1.7139

JOB |

Energies

Energy Value Units
SCF Done: -1019.04461106 Eh
Zero-point correction 0.412499 Eh
Thermal correction to Energy 0.431969 Eh
Thermal correction to Enthalpy 0.432914 Eh
Thermal correction to Gibbs Free Energy 0.363901 Eh
Sum of electronic and zero-point Energies -1018.632112 Eh
Sum of electronic and thermal Energies -1018.612642 Eh
Sum of electronic and thermal Enthalpies -1018.611697 Eh
Sum of electronic and thermal Free Energies -1018.680710 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1000 0.9625 0.8954 1.7141

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.3279 -136.8013 -147.9983 -9.2283 -6.2909 -0.0691

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