GENERAL INFO

Title: 000248203
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150748
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H32N4O
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: -997.963283952 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3262 2.8032 1.3467 3.3808

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.5551 -137.8504 -146.0235 2.7378 14.3545 -7.4483

JOB |

Energies

Energy Value Units
SCF Done: -997.963323856 Eh
Zero-point correction 0.480984 Eh
Thermal correction to Energy 0.506182 Eh
Thermal correction to Enthalpy 0.507126 Eh
Thermal correction to Gibbs Free Energy 0.422322 Eh
Sum of electronic and zero-point Energies -997.482339 Eh
Sum of electronic and thermal Energies -997.457142 Eh
Sum of electronic and thermal Enthalpies -997.456198 Eh
Sum of electronic and thermal Free Energies -997.541002 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3599 -2.3114 -2.0591 3.3811

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.5585 -134.3231 -149.9064 1.8718 -13.9710 -3.9601

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