GENERAL INFO

Title: 000297445
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187171
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H34N2O3
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: -1040.17224785 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2371 2.0871 3.0999 6.4337

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.2939 -146.9902 -142.7853 -7.7406 7.6788 -12.1940

JOB |

Energies

Energy Value Units
SCF Done: -1040.17231579 Eh
Zero-point correction 0.496612 Eh
Thermal correction to Energy 0.525197 Eh
Thermal correction to Enthalpy 0.526141 Eh
Thermal correction to Gibbs Free Energy 0.437433 Eh
Sum of electronic and zero-point Energies -1039.675703 Eh
Sum of electronic and thermal Energies -1039.647119 Eh
Sum of electronic and thermal Enthalpies -1039.646175 Eh
Sum of electronic and thermal Free Energies -1039.734883 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0883 5.5323 3.0987 6.4337

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.1257 -140.8934 -149.2525 8.6105 -12.2093 -6.3152

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