GENERAL INFO

Title: 000072338
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45923
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 24 N 2 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: -1148.31146549 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8262 -1.0764 -2.7921 3.1044

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.4242 -133.4506 -155.3906 4.9479 9.7911 -2.9345

JOB |

Energies

Energy Value Units
SCF Done: -1148.31147040 Eh
Zero-point correction 0.412006 Eh
Thermal correction to Energy 0.434607 Eh
Thermal correction to Enthalpy 0.435551 Eh
Thermal correction to Gibbs Free Energy 0.360501 Eh
Sum of electronic and zero-point Energies -1147.899464 Eh
Sum of electronic and thermal Energies -1147.876863 Eh
Sum of electronic and thermal Enthalpies -1147.875919 Eh
Sum of electronic and thermal Free Energies -1147.950969 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8591 -0.9755 -2.8193 3.1045

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.4507 -133.1772 -155.6353 3.7632 9.5046 -2.1446

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