GENERAL INFO

Title: 000261967
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168820
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H30N2O4
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: -1112.84583099 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0006 -0.0001 -0.0012 0.0014

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.1238 -149.7923 -147.5162 -3.0027 5.6537 -10.0460

JOB |

Energies

Energy Value Units
SCF Done: -1112.84581166 Eh
Zero-point correction 0.457813 Eh
Thermal correction to Energy 0.486699 Eh
Thermal correction to Enthalpy 0.487643 Eh
Thermal correction to Gibbs Free Energy 0.393266 Eh
Sum of electronic and zero-point Energies -1112.387998 Eh
Sum of electronic and thermal Energies -1112.359113 Eh
Sum of electronic and thermal Enthalpies -1112.358169 Eh
Sum of electronic and thermal Free Energies -1112.452545 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0006 -0.0001 0.0012 0.0014

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.0981 -150.3032 -147.0319 3.2201 5.4205 9.9925

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