GENERAL INFO

Title: 000021572
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14363
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 21 N 3 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: -1315.39796427 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0177 0.0005 -1.6170 1.6171

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.7924 -165.0929 -165.4278 -0.1154 -0.0930 0.0707

JOB |

Energies

Energy Value Units
SCF Done: -1315.39794243 Eh
Zero-point correction 0.399942 Eh
Thermal correction to Energy 0.424937 Eh
Thermal correction to Enthalpy 0.425881 Eh
Thermal correction to Gibbs Free Energy 0.341610 Eh
Sum of electronic and zero-point Energies -1314.998000 Eh
Sum of electronic and thermal Energies -1314.973006 Eh
Sum of electronic and thermal Enthalpies -1314.972061 Eh
Sum of electronic and thermal Free Energies -1315.056333 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0066 -0.0046 1.6173 1.6173

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.9139 -164.9708 -165.6550 -0.1921 -0.1119 0.0355

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