GENERAL INFO

Title: 000054429
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34793
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 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: -1073.62483668 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6483 5.5833 -0.1493 5.8234

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.7660 -129.9368 -142.9050 -0.1579 -2.1264 -1.3534

JOB |

Energies

Energy Value Units
SCF Done: -1073.62483350 Eh
Zero-point correction 0.431207 Eh
Thermal correction to Energy 0.457715 Eh
Thermal correction to Enthalpy 0.458659 Eh
Thermal correction to Gibbs Free Energy 0.369131 Eh
Sum of electronic and zero-point Energies -1073.193627 Eh
Sum of electronic and thermal Energies -1073.167118 Eh
Sum of electronic and thermal Enthalpies -1073.166174 Eh
Sum of electronic and thermal Free Energies -1073.255702 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4089 -5.2842 0.4403 5.8240

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.1585 -131.3387 -142.9633 -1.1321 -1.5120 -1.5778

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