GENERAL INFO

Title: 000041048
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27667
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 23 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: -1277.40384662 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.2469 -1.9412 -0.9022 9.4914

Quadrupole moment

XX YY ZZ XY XZ YZ
-218.6943 -134.7468 -168.5731 10.3637 9.4141 -3.8052

JOB |

Energies

Energy Value Units
SCF Done: -1277.40381926 Eh
Zero-point correction 0.402388 Eh
Thermal correction to Energy 0.428312 Eh
Thermal correction to Enthalpy 0.429256 Eh
Thermal correction to Gibbs Free Energy 0.343070 Eh
Sum of electronic and zero-point Energies -1277.001431 Eh
Sum of electronic and thermal Energies -1276.975507 Eh
Sum of electronic and thermal Enthalpies -1276.974563 Eh
Sum of electronic and thermal Free Energies -1277.060749 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.4882 0.1507 -0.2189 9.4919

Quadrupole moment

XX YY ZZ XY XZ YZ
-219.9614 -134.1685 -167.1680 7.7161 2.7101 0.5040

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