GENERAL INFO

Title: 000207834
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123311
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 25 N 3 O 4
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: -1278.76285033 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4279 -5.8297 -1.6215 6.2172

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.1744 -136.7434 -181.4998 -0.3631 -33.4457 5.0639

JOB |

Energies

Energy Value Units
SCF Done: -1278.76281690 Eh
Zero-point correction 0.429827 Eh
Thermal correction to Energy 0.456857 Eh
Thermal correction to Enthalpy 0.457801 Eh
Thermal correction to Gibbs Free Energy 0.368908 Eh
Sum of electronic and zero-point Energies -1278.332990 Eh
Sum of electronic and thermal Energies -1278.305960 Eh
Sum of electronic and thermal Enthalpies -1278.305016 Eh
Sum of electronic and thermal Free Energies -1278.393909 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4492 6.0288 -1.4509 6.2172

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.6654 -136.1536 -172.5913 18.7100 32.8998 -11.3280

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