GENERAL INFO

Title: 000054431
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34795
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: -1112.87809764 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6456 2.5980 1.1687 3.8877

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.6147 -148.1660 -144.3395 -3.2663 1.6539 -6.2355

JOB |

Energies

Energy Value Units
SCF Done: -1112.87803051 Eh
Zero-point correction 0.458223 Eh
Thermal correction to Energy 0.486191 Eh
Thermal correction to Enthalpy 0.487136 Eh
Thermal correction to Gibbs Free Energy 0.393799 Eh
Sum of electronic and zero-point Energies -1112.419808 Eh
Sum of electronic and thermal Energies -1112.391839 Eh
Sum of electronic and thermal Enthalpies -1112.390895 Eh
Sum of electronic and thermal Free Energies -1112.484232 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9030 -2.1537 1.4310 3.8876

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.5011 -147.9320 -142.6491 -6.5486 -3.6237 7.3184

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