GENERAL INFO

Title: 000055040
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34467
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 24 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -895.482017789 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.3063 -1.6423 -1.2275 11.4907

Quadrupole moment

XX YY ZZ XY XZ YZ
-33.1493 -95.2095 -108.6358 -7.0323 -15.0679 -10.8021

JOB |

Energies

Energy Value Units
SCF Done: -895.481970507 Eh
Zero-point correction 0.381233 Eh
Thermal correction to Energy 0.400100 Eh
Thermal correction to Enthalpy 0.401044 Eh
Thermal correction to Gibbs Free Energy 0.334606 Eh
Sum of electronic and zero-point Energies -895.100737 Eh
Sum of electronic and thermal Energies -895.081870 Eh
Sum of electronic and thermal Enthalpies -895.080926 Eh
Sum of electronic and thermal Free Energies -895.147364 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.7013 -0.9749 1.2888 11.8123

Quadrupole moment

XX YY ZZ XY XZ YZ
-30.3231 -89.1990 -115.9147 -0.4523 -13.0020 0.9919

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