GENERAL INFO

Title: 000005582
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2672
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 24 N 5 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1236.03168838 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-19.9966 1.6514 -6.9363 21.2298

Quadrupole moment

XX YY ZZ XY XZ YZ
32.3193 -151.2673 -127.2235 -2.1268 32.9683 -9.7559

JOB |

Energies

Energy Value Units
SCF Done: -1236.03175054 Eh
Zero-point correction 0.412320 Eh
Thermal correction to Energy 0.439800 Eh
Thermal correction to Enthalpy 0.440744 Eh
Thermal correction to Gibbs Free Energy 0.353246 Eh
Sum of electronic and zero-point Energies -1235.619430 Eh
Sum of electronic and thermal Energies -1235.591950 Eh
Sum of electronic and thermal Enthalpies -1235.591006 Eh
Sum of electronic and thermal Free Energies -1235.678505 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-20.1322 3.6106 5.9492 21.3010

Quadrupole moment

XX YY ZZ XY XZ YZ
33.4542 -149.4288 -129.5665 -21.1538 -25.9998 11.6421

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