GENERAL INFO

Title: 000131456
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75195
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 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: -1314.36164582 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7123 0.3601 4.4510 4.5220

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.9519 -159.6597 -169.0283 8.3308 -8.7380 -2.4417

JOB |

Energies

Energy Value Units
SCF Done: -1314.36170844 Eh
Zero-point correction 0.388631 Eh
Thermal correction to Energy 0.414566 Eh
Thermal correction to Enthalpy 0.415511 Eh
Thermal correction to Gibbs Free Energy 0.330833 Eh
Sum of electronic and zero-point Energies -1313.973077 Eh
Sum of electronic and thermal Energies -1313.947142 Eh
Sum of electronic and thermal Enthalpies -1313.946198 Eh
Sum of electronic and thermal Free Energies -1314.030876 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6820 -0.4342 4.4490 4.5219

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.8013 -159.3502 -169.5892 9.4298 -7.3782 -0.6693

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