GENERAL INFO

Title: 000051701
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32194
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 21 N 3 O 5
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: -1275.32927887 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0222 -1.7334 -3.0065 3.4705

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.9389 -162.2171 -130.2660 0.0567 -0.0544 -15.3605

JOB |

Energies

Energy Value Units
SCF Done: -1275.32926985 Eh
Zero-point correction 0.371963 Eh
Thermal correction to Energy 0.399075 Eh
Thermal correction to Enthalpy 0.400019 Eh
Thermal correction to Gibbs Free Energy 0.311512 Eh
Sum of electronic and zero-point Energies -1274.957307 Eh
Sum of electronic and thermal Energies -1274.930195 Eh
Sum of electronic and thermal Enthalpies -1274.929251 Eh
Sum of electronic and thermal Free Energies -1275.017758 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0228 3.1961 -1.3515 3.4702

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.9379 -134.5839 -158.7965 0.1471 0.1133 19.7521

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