GENERAL INFO

Title: 000149362
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84188
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 25 N 7 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: -1459.46742073 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0019 3.4638 2.3070 5.1314

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.3588 -163.8929 -183.8368 14.0676 12.1058 -6.7142

JOB |

Energies

Energy Value Units
SCF Done: -1459.46737682 Eh
Zero-point correction 0.445394 Eh
Thermal correction to Energy 0.475072 Eh
Thermal correction to Enthalpy 0.476016 Eh
Thermal correction to Gibbs Free Energy 0.377818 Eh
Sum of electronic and zero-point Energies -1459.021983 Eh
Sum of electronic and thermal Energies -1458.992305 Eh
Sum of electronic and thermal Enthalpies -1458.991361 Eh
Sum of electronic and thermal Free Energies -1459.089559 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1264 -3.4088 -2.2223 5.1315

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.6522 -163.3024 -182.8933 -13.5654 -12.2348 -5.7988

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