GENERAL INFO

Title: 000155180
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96228
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 30 N 4 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: -996.786068085 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2912 -4.3029 0.3566 4.3274

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.3616 -133.9772 -142.9935 -32.3922 -5.5106 6.9644

JOB |

Energies

Energy Value Units
SCF Done: -996.786013840 Eh
Zero-point correction 0.455823 Eh
Thermal correction to Energy 0.482932 Eh
Thermal correction to Enthalpy 0.483876 Eh
Thermal correction to Gibbs Free Energy 0.392139 Eh
Sum of electronic and zero-point Energies -996.330191 Eh
Sum of electronic and thermal Energies -996.303082 Eh
Sum of electronic and thermal Enthalpies -996.302138 Eh
Sum of electronic and thermal Free Energies -996.393874 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2460 -4.3154 -0.2067 4.3274

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.4023 -134.3382 -142.2408 31.9510 -7.1738 -7.8108

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