GENERAL INFO

Title: 000201938
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121507
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 25 N 1 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: -1017.09643740 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6988 -0.5015 -2.3832 2.5337

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.5871 -124.0694 -136.9382 -0.1552 -5.2393 -9.3806

JOB |

Energies

Energy Value Units
SCF Done: -1017.09647733 Eh
Zero-point correction 0.393656 Eh
Thermal correction to Energy 0.417050 Eh
Thermal correction to Enthalpy 0.417994 Eh
Thermal correction to Gibbs Free Energy 0.339485 Eh
Sum of electronic and zero-point Energies -1016.702822 Eh
Sum of electronic and thermal Energies -1016.679427 Eh
Sum of electronic and thermal Enthalpies -1016.678483 Eh
Sum of electronic and thermal Free Energies -1016.756992 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6952 -0.1561 -2.4311 2.5334

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.4846 -122.3062 -139.1177 -0.5569 -6.1296 -7.0129

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