GENERAL INFO

Title: 000152018
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99049
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: -1071.21948151 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0052 -6.8183 -1.3449 7.2332

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.2651 -130.3465 -128.5629 -5.3480 -9.3426 2.5851

JOB |

Energies

Energy Value Units
SCF Done: -1071.21948373 Eh
Zero-point correction 0.389528 Eh
Thermal correction to Energy 0.413091 Eh
Thermal correction to Enthalpy 0.414035 Eh
Thermal correction to Gibbs Free Energy 0.334715 Eh
Sum of electronic and zero-point Energies -1070.829956 Eh
Sum of electronic and thermal Energies -1070.806393 Eh
Sum of electronic and thermal Enthalpies -1070.805448 Eh
Sum of electronic and thermal Free Energies -1070.884769 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3689 6.7354 2.2529 7.2329

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.4595 -130.6719 -127.2809 6.9269 10.6250 3.7214

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