GENERAL INFO

Title: 000164089
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100720
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 25 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: -1316.75485494 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3656 -0.5652 -1.5013 1.6453

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.6094 -124.5239 -170.2538 12.4247 -3.0831 4.4557

JOB |

Energies

Energy Value Units
SCF Done: -1316.75481072 Eh
Zero-point correction 0.432856 Eh
Thermal correction to Energy 0.461303 Eh
Thermal correction to Enthalpy 0.462248 Eh
Thermal correction to Gibbs Free Energy 0.372052 Eh
Sum of electronic and zero-point Energies -1316.321955 Eh
Sum of electronic and thermal Energies -1316.293507 Eh
Sum of electronic and thermal Enthalpies -1316.292563 Eh
Sum of electronic and thermal Free Energies -1316.382759 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3638 0.7792 1.4033 1.6458

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.2772 -124.4697 -170.8041 -12.5136 4.9208 -2.1571

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