GENERAL INFO

Title: 000153378
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98270
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 23 N 5 O 1
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: -933.157545096 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9488 1.3260 -1.6284 5.3759

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.8973 -122.8260 -125.1909 6.0543 6.9022 0.7853

JOB |

Energies

Energy Value Units
SCF Done: -933.157469832 Eh
Zero-point correction 0.367435 Eh
Thermal correction to Energy 0.389822 Eh
Thermal correction to Enthalpy 0.390766 Eh
Thermal correction to Gibbs Free Energy 0.314490 Eh
Sum of electronic and zero-point Energies -932.790035 Eh
Sum of electronic and thermal Energies -932.767648 Eh
Sum of electronic and thermal Enthalpies -932.766704 Eh
Sum of electronic and thermal Free Energies -932.842980 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9390 -1.5687 -1.4304 5.3759

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.0338 -122.8355 -124.9261 4.6933 -7.5070 -0.9048

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