GENERAL INFO

Title: 000002703
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 18 N 1 O 4
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1164.94456959 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3656 -2.9191 -0.8598 3.3354

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.8608 -114.5515 -146.9875 2.0145 4.0047 -0.5199

JOB |

Energies

Energy Value Units
SCF Done: -1164.94457127 Eh
Zero-point correction 0.342735 Eh
Thermal correction to Energy 0.364972 Eh
Thermal correction to Enthalpy 0.365916 Eh
Thermal correction to Gibbs Free Energy 0.291667 Eh
Sum of electronic and zero-point Energies -1164.601836 Eh
Sum of electronic and thermal Energies -1164.579599 Eh
Sum of electronic and thermal Enthalpies -1164.578655 Eh
Sum of electronic and thermal Free Energies -1164.652904 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2128 -2.5078 1.0375 2.9726

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.9500 -115.0041 -146.9209 -0.8869 4.3568 -0.0833

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