GENERAL INFO

Title: 000126754
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65306
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 21 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: -1276.34748572 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5378 3.7952 -2.5894 5.7987

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.9891 -155.5594 -162.4116 13.4132 2.0645 7.3646

JOB |

Energies

Energy Value Units
SCF Done: -1276.34746604 Eh
Zero-point correction 0.385160 Eh
Thermal correction to Energy 0.409069 Eh
Thermal correction to Enthalpy 0.410013 Eh
Thermal correction to Gibbs Free Energy 0.329403 Eh
Sum of electronic and zero-point Energies -1275.962306 Eh
Sum of electronic and thermal Energies -1275.938397 Eh
Sum of electronic and thermal Enthalpies -1275.937453 Eh
Sum of electronic and thermal Free Energies -1276.018063 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6301 -3.8352 2.3956 5.7987

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.3369 -155.4042 -162.0523 -14.3073 -1.6271 7.7865

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