GENERAL INFO

Title: 000044144
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29020
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 19 N 3 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: -1237.10159871 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9430 -0.6907 3.2261 4.4211

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.3623 -157.8076 -153.1219 -5.5604 14.8235 -1.2801

JOB |

Energies

Energy Value Units
SCF Done: -1237.10164493 Eh
Zero-point correction 0.354827 Eh
Thermal correction to Energy 0.379616 Eh
Thermal correction to Enthalpy 0.380560 Eh
Thermal correction to Gibbs Free Energy 0.295677 Eh
Sum of electronic and zero-point Energies -1236.746818 Eh
Sum of electronic and thermal Energies -1236.722029 Eh
Sum of electronic and thermal Enthalpies -1236.721084 Eh
Sum of electronic and thermal Free Energies -1236.805968 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7418 3.4066 -0.6518 4.4212

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.0451 -150.3897 -157.8807 18.3181 0.0710 -0.7598

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