GENERAL INFO

Title: 000170261
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102513
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: -1070.05004465 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9334 -1.5591 -0.8991 2.0275

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.2323 -120.5241 -143.7721 5.1913 12.3150 3.0691

JOB |

Energies

Energy Value Units
SCF Done: -1070.04997640 Eh
Zero-point correction 0.363895 Eh
Thermal correction to Energy 0.387071 Eh
Thermal correction to Enthalpy 0.388015 Eh
Thermal correction to Gibbs Free Energy 0.310171 Eh
Sum of electronic and zero-point Energies -1069.686081 Eh
Sum of electronic and thermal Energies -1069.662905 Eh
Sum of electronic and thermal Enthalpies -1069.661961 Eh
Sum of electronic and thermal Free Energies -1069.739805 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9475 -1.4706 -1.0242 2.0272

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.3744 -121.1358 -141.7708 6.1824 12.1402 3.7361

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