GENERAL INFO

Title: 000245039
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148783
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: -1201.64923406 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5848 -5.5251 -1.3895 6.2561

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.1011 -151.1630 -151.4475 1.9190 14.6376 -0.9329

JOB |

Energies

Energy Value Units
SCF Done: -1201.64921577 Eh
Zero-point correction 0.324270 Eh
Thermal correction to Energy 0.347920 Eh
Thermal correction to Enthalpy 0.348864 Eh
Thermal correction to Gibbs Free Energy 0.267886 Eh
Sum of electronic and zero-point Energies -1201.324945 Eh
Sum of electronic and thermal Energies -1201.301296 Eh
Sum of electronic and thermal Enthalpies -1201.300352 Eh
Sum of electronic and thermal Free Energies -1201.381330 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0302 4.6796 -2.8386 6.2561

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.9435 -149.9341 -152.7505 -7.2167 -12.9858 2.0097

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