GENERAL INFO

Title: 000140775
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72483
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 30 N 2 O 4
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: -1112.83803980 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0003 0.0021 -1.4636 1.4636

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.3457 -143.3602 -144.0802 15.0528 0.0105 0.0094

JOB |

Energies

Energy Value Units
SCF Done: -1112.83803899 Eh
Zero-point correction 0.456699 Eh
Thermal correction to Energy 0.485935 Eh
Thermal correction to Enthalpy 0.486880 Eh
Thermal correction to Gibbs Free Energy 0.393912 Eh
Sum of electronic and zero-point Energies -1112.381340 Eh
Sum of electronic and thermal Energies -1112.352104 Eh
Sum of electronic and thermal Enthalpies -1112.351159 Eh
Sum of electronic and thermal Free Energies -1112.444127 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0006 -0.0006 1.4635 1.4635

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.2623 -144.4438 -143.5591 -14.3481 -0.0060 0.0154

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