GENERAL INFO

Title: 000270501
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172849
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H19NO4
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: -1165.72110832 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3346 4.0304 2.4833 6.4187

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.5151 -156.4181 -155.0199 -5.7025 0.2438 -4.3845

JOB |

Energies

Energy Value Units
SCF Done: -1165.72107376 Eh
Zero-point correction 0.350356 Eh
Thermal correction to Energy 0.373387 Eh
Thermal correction to Enthalpy 0.374331 Eh
Thermal correction to Gibbs Free Energy 0.296439 Eh
Sum of electronic and zero-point Energies -1165.370718 Eh
Sum of electronic and thermal Energies -1165.347687 Eh
Sum of electronic and thermal Enthalpies -1165.346743 Eh
Sum of electronic and thermal Free Energies -1165.424635 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6398 -5.2968 -2.4844 6.4185

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.9071 -157.8610 -155.4209 -0.6085 -1.8992 -4.3651

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