GENERAL INFO

Title: 000156472
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95558
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 22 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: -1070.04200792 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9258 0.8006 -0.9598 1.5554

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.8778 -154.5979 -139.0146 -4.4417 0.7545 -2.4549

JOB |

Energies

Energy Value Units
SCF Done: -1070.04200235 Eh
Zero-point correction 0.365674 Eh
Thermal correction to Energy 0.389243 Eh
Thermal correction to Enthalpy 0.390187 Eh
Thermal correction to Gibbs Free Energy 0.308666 Eh
Sum of electronic and zero-point Energies -1069.676329 Eh
Sum of electronic and thermal Energies -1069.652759 Eh
Sum of electronic and thermal Enthalpies -1069.651815 Eh
Sum of electronic and thermal Free Energies -1069.733337 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9936 -0.9328 0.7503 1.5557

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.6297 -153.2596 -140.4279 1.1832 0.6121 -5.5961

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