GENERAL INFO

Title: 000065028
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38746
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 28 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: -1035.57131893 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0219 1.1700 5.4874 5.6108

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.1982 -132.0745 -140.7552 -6.9257 12.9732 12.6442

JOB |

Energies

Energy Value Units
SCF Done: -1035.57127290 Eh
Zero-point correction 0.423734 Eh
Thermal correction to Energy 0.450185 Eh
Thermal correction to Enthalpy 0.451129 Eh
Thermal correction to Gibbs Free Energy 0.364152 Eh
Sum of electronic and zero-point Energies -1035.147539 Eh
Sum of electronic and thermal Energies -1035.121088 Eh
Sum of electronic and thermal Enthalpies -1035.120144 Eh
Sum of electronic and thermal Free Energies -1035.207121 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0778 0.8302 -5.5484 5.6107

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.2291 -134.1176 -139.0473 6.7273 11.4397 -13.5829

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