GENERAL INFO

Title: 000060949
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45223
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 22 N 4 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: -1066.27992346 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9063 -3.2729 1.8250 4.2043

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.4377 -137.4067 -133.9946 19.3443 -5.3243 2.9484

JOB |

Energies

Energy Value Units
SCF Done: -1066.27991564 Eh
Zero-point correction 0.368497 Eh
Thermal correction to Energy 0.391245 Eh
Thermal correction to Enthalpy 0.392189 Eh
Thermal correction to Gibbs Free Energy 0.313660 Eh
Sum of electronic and zero-point Energies -1065.911419 Eh
Sum of electronic and thermal Energies -1065.888671 Eh
Sum of electronic and thermal Enthalpies -1065.887726 Eh
Sum of electronic and thermal Free Energies -1065.966255 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8112 -3.1923 2.0507 4.2044

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.0785 -136.3136 -134.1192 19.0925 -6.0683 2.5739

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