GENERAL INFO

Title: 000040891
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27804
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 20 N 2 O 5
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: -1105.91858802 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4915 -1.2193 -0.3211 1.3533

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.8630 -134.9798 -141.5789 13.3401 -2.3534 2.6908

JOB |

Energies

Energy Value Units
SCF Done: -1105.91859702 Eh
Zero-point correction 0.339703 Eh
Thermal correction to Energy 0.363135 Eh
Thermal correction to Enthalpy 0.364079 Eh
Thermal correction to Gibbs Free Energy 0.282458 Eh
Sum of electronic and zero-point Energies -1105.578894 Eh
Sum of electronic and thermal Energies -1105.555462 Eh
Sum of electronic and thermal Enthalpies -1105.554518 Eh
Sum of electronic and thermal Free Energies -1105.636140 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4582 -1.2396 0.2901 1.3531

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.5042 -134.3923 -141.8138 -13.2422 -2.5875 -2.6393

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