GENERAL INFO

Title: 000071740
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46266
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 23 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1197.63283441 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5413 3.1408 -0.8955 3.3105

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.7589 -146.0612 -145.9704 2.3972 -1.7588 3.1423

JOB |

Energies

Energy Value Units
SCF Done: -1197.63284881 Eh
Zero-point correction 0.395432 Eh
Thermal correction to Energy 0.420821 Eh
Thermal correction to Enthalpy 0.421766 Eh
Thermal correction to Gibbs Free Energy 0.336143 Eh
Sum of electronic and zero-point Energies -1197.237417 Eh
Sum of electronic and thermal Energies -1197.212027 Eh
Sum of electronic and thermal Enthalpies -1197.211083 Eh
Sum of electronic and thermal Free Energies -1197.296706 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5960 -2.1770 2.4220 3.3107

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.8672 -148.0959 -143.9953 1.3439 -1.7886 1.9514

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