GENERAL INFO

Title: 000093818
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64909
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: -1144.98944862 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4343 3.7608 1.2788 4.6588

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.0099 -133.2128 -149.0158 23.9778 -11.8437 -2.2891

JOB |

Energies

Energy Value Units
SCF Done: -1144.98945992 Eh
Zero-point correction 0.354168 Eh
Thermal correction to Energy 0.378628 Eh
Thermal correction to Enthalpy 0.379572 Eh
Thermal correction to Gibbs Free Energy 0.295651 Eh
Sum of electronic and zero-point Energies -1144.635292 Eh
Sum of electronic and thermal Energies -1144.610832 Eh
Sum of electronic and thermal Enthalpies -1144.609888 Eh
Sum of electronic and thermal Free Energies -1144.693809 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4288 -3.2728 -2.2574 4.6590

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.9899 -133.3113 -149.6015 -26.2722 5.1114 1.7666

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