GENERAL INFO

Title: 000203148
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120904
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 24 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: -1071.28493694 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6367 -0.0113 0.1623 2.6417

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.9600 -136.2419 -155.3871 7.8508 5.8897 -5.0657

JOB |

Energies

Energy Value Units
SCF Done: -1071.28495045 Eh
Zero-point correction 0.390310 Eh
Thermal correction to Energy 0.413077 Eh
Thermal correction to Enthalpy 0.414021 Eh
Thermal correction to Gibbs Free Energy 0.335264 Eh
Sum of electronic and zero-point Energies -1070.894641 Eh
Sum of electronic and thermal Energies -1070.871874 Eh
Sum of electronic and thermal Enthalpies -1070.870929 Eh
Sum of electronic and thermal Free Energies -1070.949686 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6081 -0.2871 0.3084 2.6419

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.5419 -155.5817 -136.1391 10.8644 2.5768 -2.0966

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