GENERAL INFO

Title: 000201323
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119628
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: -1148.35234017 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8346 -2.3395 0.3010 2.9882

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.4485 -122.2076 -167.2347 5.1133 2.5960 0.6516

JOB |

Energies

Energy Value Units
SCF Done: -1148.35231742 Eh
Zero-point correction 0.407987 Eh
Thermal correction to Energy 0.433297 Eh
Thermal correction to Enthalpy 0.434241 Eh
Thermal correction to Gibbs Free Energy 0.348983 Eh
Sum of electronic and zero-point Energies -1147.944331 Eh
Sum of electronic and thermal Energies -1147.919020 Eh
Sum of electronic and thermal Enthalpies -1147.918076 Eh
Sum of electronic and thermal Free Energies -1148.003334 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0204 -2.1682 0.3812 2.9880

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.7594 -121.1836 -166.9148 3.7662 3.9721 1.4010

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