GENERAL INFO

Title: 000202442
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121266
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 20 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: -1145.01822720 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3783 -1.5996 0.2573 4.6684

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.2396 -142.2880 -150.1033 3.2117 11.9833 8.1645

JOB |

Energies

Energy Value Units
SCF Done: -1145.01812219 Eh
Zero-point correction 0.356935 Eh
Thermal correction to Energy 0.380361 Eh
Thermal correction to Enthalpy 0.381305 Eh
Thermal correction to Gibbs Free Energy 0.298094 Eh
Sum of electronic and zero-point Energies -1144.661187 Eh
Sum of electronic and thermal Energies -1144.637761 Eh
Sum of electronic and thermal Enthalpies -1144.636817 Eh
Sum of electronic and thermal Free Energies -1144.720028 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8362 -2.4746 0.9787 4.6689

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.2141 -140.2357 -155.6892 3.0198 7.2336 -2.6083

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