GENERAL INFO

Title: 000048439
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30350
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: -1070.09154585 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0532 0.5857 1.0663 1.6091

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.3364 -140.7195 -135.4124 -15.3416 3.5308 -0.4317

JOB |

Energies

Energy Value Units
SCF Done: -1070.09149458 Eh
Zero-point correction 0.366277 Eh
Thermal correction to Energy 0.389613 Eh
Thermal correction to Enthalpy 0.390558 Eh
Thermal correction to Gibbs Free Energy 0.310763 Eh
Sum of electronic and zero-point Energies -1069.725218 Eh
Sum of electronic and thermal Energies -1069.701881 Eh
Sum of electronic and thermal Enthalpies -1069.700937 Eh
Sum of electronic and thermal Free Energies -1069.780731 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0517 0.4535 -1.1300 1.6089

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.6706 -141.0726 -135.6953 15.4484 1.8306 0.8232

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