GENERAL INFO

Title: 000052358
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33990
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 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: -1028.21505736 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1382 0.5379 0.1404 6.1633

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.6209 -134.5981 -128.9204 1.8265 0.5102 0.3623

JOB |

Energies

Energy Value Units
SCF Done: -1028.21503743 Eh
Zero-point correction 0.362804 Eh
Thermal correction to Energy 0.384143 Eh
Thermal correction to Enthalpy 0.385087 Eh
Thermal correction to Gibbs Free Energy 0.311997 Eh
Sum of electronic and zero-point Energies -1027.852233 Eh
Sum of electronic and thermal Energies -1027.830895 Eh
Sum of electronic and thermal Enthalpies -1027.829950 Eh
Sum of electronic and thermal Free Energies -1027.903041 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1381 0.5515 -0.0844 6.1634

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.7222 -134.5469 -128.9502 -1.7759 0.3954 -0.5860

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