GENERAL INFO

Title: 000265013
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166974
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: -1165.73481424 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2645 1.9403 -2.3201 6.0715

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.1348 -138.8590 -155.4235 13.5748 0.2197 3.3546

JOB |

Energies

Energy Value Units
SCF Done: -1165.73483193 Eh
Zero-point correction 0.351021 Eh
Thermal correction to Energy 0.374058 Eh
Thermal correction to Enthalpy 0.375002 Eh
Thermal correction to Gibbs Free Energy 0.296679 Eh
Sum of electronic and zero-point Energies -1165.383811 Eh
Sum of electronic and thermal Energies -1165.360774 Eh
Sum of electronic and thermal Enthalpies -1165.359830 Eh
Sum of electronic and thermal Free Energies -1165.438153 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4967 4.4077 2.2817 6.0713

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.7442 -156.7941 -156.3383 -13.7614 -0.1220 -2.0535

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