GENERAL INFO

Title: 000286067
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178802
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H17NO5
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: -1201.62112423 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6950 -7.8654 0.4926 8.3288

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.3685 -159.8922 -148.0126 9.3171 -7.9622 3.0689

JOB |

Energies

Energy Value Units
SCF Done: -1201.62097507 Eh
Zero-point correction 0.325809 Eh
Thermal correction to Energy 0.347220 Eh
Thermal correction to Enthalpy 0.348164 Eh
Thermal correction to Gibbs Free Energy 0.272982 Eh
Sum of electronic and zero-point Energies -1201.295166 Eh
Sum of electronic and thermal Energies -1201.273755 Eh
Sum of electronic and thermal Enthalpies -1201.272811 Eh
Sum of electronic and thermal Free Energies -1201.347993 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6374 -6.7566 -1.4880 8.3289

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.5321 -162.3033 -148.1636 -5.0167 2.3935 2.7945

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