GENERAL INFO

Title: 000037790
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62854
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 17 N 1 O 5
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: -1201.69308132 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8500 2.6963 1.2425 3.4981

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.1600 -152.1031 -148.2388 -0.6968 -6.7293 1.1401

JOB |

Energies

Energy Value Units
SCF Done: -1201.69306251 Eh
Zero-point correction 0.325599 Eh
Thermal correction to Energy 0.349100 Eh
Thermal correction to Enthalpy 0.350044 Eh
Thermal correction to Gibbs Free Energy 0.269797 Eh
Sum of electronic and zero-point Energies -1201.367464 Eh
Sum of electronic and thermal Energies -1201.343963 Eh
Sum of electronic and thermal Enthalpies -1201.343019 Eh
Sum of electronic and thermal Free Energies -1201.423266 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7333 2.7956 1.1905 3.4981

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.2091 -151.9264 -148.2168 -1.9524 -6.8865 1.4568

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