GENERAL INFO

Title: 000241952
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146843
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H23NO3
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: -1093.01723935 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7955 -0.5883 -1.2243 2.2514

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.0846 -145.4859 -140.1296 -13.0971 4.6939 2.5317

JOB |

Energies

Energy Value Units
SCF Done: -1093.01724963 Eh
Zero-point correction 0.390634 Eh
Thermal correction to Energy 0.413147 Eh
Thermal correction to Enthalpy 0.414091 Eh
Thermal correction to Gibbs Free Energy 0.337774 Eh
Sum of electronic and zero-point Energies -1092.626615 Eh
Sum of electronic and thermal Energies -1092.604103 Eh
Sum of electronic and thermal Enthalpies -1092.603159 Eh
Sum of electronic and thermal Free Energies -1092.679475 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6136 -0.7870 -1.3584 2.2512

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.2410 -151.7782 -139.3364 -9.7571 2.5911 1.6978

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