GENERAL INFO

Title: 000048437
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30385
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: -1070.09134302 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6125 -2.3343 1.3773 3.1538

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.8930 -133.5908 -135.2897 -3.2589 -2.6260 -3.4402

JOB |

Energies

Energy Value Units
SCF Done: -1070.09136184 Eh
Zero-point correction 0.366415 Eh
Thermal correction to Energy 0.389702 Eh
Thermal correction to Enthalpy 0.390646 Eh
Thermal correction to Gibbs Free Energy 0.311332 Eh
Sum of electronic and zero-point Energies -1069.724947 Eh
Sum of electronic and thermal Energies -1069.701660 Eh
Sum of electronic and thermal Enthalpies -1069.700716 Eh
Sum of electronic and thermal Free Energies -1069.780030 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5151 2.5523 -1.0667 3.1540

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.7650 -132.8670 -136.3909 2.8282 3.0632 -2.8811

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