GENERAL INFO

Title: 000255277
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156656
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H21N3O2
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: -859.625375470 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5479 0.0171 0.0286 1.5482

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.3181 -115.4955 -108.7496 -13.0150 -4.7918 0.6163

JOB |

Energies

Energy Value Units
SCF Done: -859.625338110 Eh
Zero-point correction 0.331208 Eh
Thermal correction to Energy 0.352520 Eh
Thermal correction to Enthalpy 0.353464 Eh
Thermal correction to Gibbs Free Energy 0.275215 Eh
Sum of electronic and zero-point Energies -859.294130 Eh
Sum of electronic and thermal Energies -859.272818 Eh
Sum of electronic and thermal Enthalpies -859.271874 Eh
Sum of electronic and thermal Free Energies -859.350124 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5460 0.0849 -0.0140 1.5484

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.9958 -114.2522 -110.9201 11.7685 1.8940 -3.2984

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